BIBLIOGRAPHY - Shodhgangashodhganga.inflibnet.ac.in/bitstream/10603/111114/18/18_bibliograp… ·...
Transcript of BIBLIOGRAPHY - Shodhgangashodhganga.inflibnet.ac.in/bitstream/10603/111114/18/18_bibliograp… ·...
144
BIBLIOGRAPHY
[1]. Adamska E. B., Szafran Z. D., Komasa A., Szafran M.(2015), “Structural and
spectroscopic properties of piperidinium-4-carboxylic acid hydrogen squarate,” Vibrational
Spectroscopy, vol. 81, pp. 13-21.
[2]. Adam F. A. (1987), Zinc(II), “Cobalt(II) and Nickel(II) Complexes of 5-Substituted-1,3,4-
Thiadiazoles,” J. Chin. Chem. Soc. (Taipei, Taiwan), vol. 34, no. 2, pp. 111-115.
[3]. Allen F. H. (1984), “The geometry of small rings. VI. Geometry and bonding in
cyclobutane and cyclobutene,” Acta Crystallogr. B, vol. 40, pp. 64-72.
[4]. Almajan G.L., Innocenti A., Puccetti L., Manole G., Barbuceanu S., Saramet I.,
Scozzafava A., and Supuran C.T. (2005), “Carbonic anhydrase inhibitors. Inhibition of the
cytosolic and tumor-associated carbonic anhydrase isozymes I, II, and IX with a series of
1,3,4-thiadiazole- and 1,2,4-triazole -thiols.,” Bioorg. Med. Chem. Lett., vol. 15, pp. 2347-
2352.
[5]. Alparone A. (2013), “Static and Dynamic Electronic (Hyper)polarizabilities of
Dimethylnaphthalene Isomers: Characterization of Spatial Contributions by Density
Analysis,” Advances in Physical Chemistry, pp. 1-9.
[6]. Alparone A., Librando V. (2012), “IR and Raman spectra of nitroanthracene isomers:
Substitional effects based on density functional theory study,” Spectrochimica Acta Part A:
Molecular and Biomolecular Spectroscopy, vol. 89, pp. 129-136.
[7]. Agarwal P. , Choudhary N. , Gupta A., Tandon P. (2013), “Density functional theory
studies on the structure, spectra (FT-IR, FT-Raman, and UV) and first order molecular
hyperpolarizability of 2-hydroxy-3-methoxy-N-(2-chloro-benzyl)-benzaldehyde-imine:
Comparison to experimental data,” Vibrational Spectroscopy, vol. 64, pp. 134– 147.
[8]. Aharonov Y., Ben-reuven E., Popescu S., Rohrlich D.(1991), “Born-oppenheimer
revisited,” Nuclear Physics B, vol. 350, pp. 818-830.
[9]. Aichaoui H., Guenadil F., Kapanda C.N., Lambert D.M., Christopher E., McCurdy R.,
Jacques E., Poupaert H. (2009), “Synthesis and pharmacological evaluation of antioxidant
chalcone derivatives of 2(3H)-benzoxazolones,” Med Chem Res, vol. 18, no. 6, pp. 467-476.
[10]. Anitha E. G., Vedhagiri S. J., Parimala K.(2014), “Conformational stability, vibrational
spectra, NLO properties, NBO and thermodynamic analysis of 2-amino-5-bromo-6-methyl-4-
145
pyrimidinol for dye sensitized solar cells by DFT methods,” Spectrochimica Acta Part A, vol.
140, pp. 544-562.
[11]. Arivanandhan M., Sanjeeviraja C., Sankaranarayanan K., Das S.K., Samanta G.K.,
Datta P.K. (2006), “Growth of urea doped benzophenone single crystal for nonlinear optical
applications,” Opt. Mater., vol. 28, pp. 324.
[12]. Arivazhagan M., Kumar J.S. (2012), “Vibrational assignment, HOMO – LUMO, first-
hyperpolarizability and Mulliken’s charge analysis of 2,7-dinitrofluorene,” Indian journal of
pure and applied physics, vol. 50, pp. 363-373.
[13]. Arjunan V., Balamourougane P.S., Govindaraja S. Thillai, Mohan S. (2012), “A
comparative study on vibrational, conformational and electronic structure of 2-
(hydroxymethyl)pyridine and 3-(hydroxymethyl)pyridine,” J. Mol. Struct., vol. 1018, pp. 156-
170.
[14]. Awasthi S.K., Mishra N., Kumar B., Sharma M., Bhattacharya A., Mishra L.C.,
Bhasin V.K. (2009), “Potent antimalarial activity of newly synthesized substituted chalcone
analogs in vitro,” Med Chem Res, vol. 18, no. 6, pp. 407-420.
[15]. Bader R.F.W. (1990), “Atoms in molecules, a quantum theory,” Oxford University
Press, Oxford.
[16]. Bailey R.T., Dines T.J., Tedford M.C. (2011), “Electron–phonon coupling in the
molecular charge transfer crystal 2-(α-methylbenzylamino)-5-nitropyridine,” J Mol Struct,
vol. 992, no.(1-3), pp. 52-58.
[17]. Bartolotti L. (1981), “Time-dependent extension of the Hohenberg-Kohn-Levy
energy-density functional,” J. Phys. Rev. A, vol. 24, no. 4, pp. 1661-1667.
[18]. Bartolotti L.( 1982), “Time-dependent Kohn-Sham density-functional theory,” J. Phys.
Rev. A, vol. 26, no. 4, pp. 2243-2244.
[19]. Becke A. D.(1986), “Density functional calculations of molecular bond energies,” J.
Chem. Phys., vol. 84, pp. 4524-4529.
[20]. Becke A.D. (1993), “Density‐functional thermochemistry. III. The role of exact
exchange,” J. Chem. Phys., vol. 98, pp. 5648-5652.
[21]. Becke, A. D. (1996), “Density‐functional thermochemistry. IV. A new dynamical
correlation functional and implications for exact‐exchange mixing,” J. Chem. Phys., vol. 104,
pp. 1040.
[22]. Becke A. D. (1997), “Density-functional thermochemistry. V. Systematic optimization
of exchange-correlation functional,” J. Chem. Phys., vol. 107, pp. 8554.
146
[23]. Becke A. D. (2014), “Perspective: Fifty years of density-functional theory in chemical
physics,” J. Chem. Phys., vol. 140, pp. 18A301-16.
[24]. Bertoni C. M., Bisi O., and Manghi F. (1978), “Linear-combination-of-atomic-orbitals
description of the electron states at the (0001) surface of hexagonal-close-packed metals,”
Phys. Rev. B, vol.17, pp. 3750–3756.
[25]. Bincy I.P., Gopalakrishnan R. (2014), “Synthesis, growth and characterization of new
organic crystal: 2-Aminopyridinium p-Toluenesulfonate for third order nonlinear optical
applications,” Journal of Crystal Growth, vol. 402, pp. 22–31.
[26]. Bing G., Wie J., Patil P.S., Dharmaprakash S.M. (2008), “Ultrafast optical
nonlinearities and figures of merit in acceptor-substituted 3,4,5-trimethoxy chalcone
derivatives: Structure-property relationships,” J Appl Phys, vol. 103, pp. 103511.
[27]. Binkley J. S., Pople J.A. (1980), “Self-consistent molecular orbital methods. 21. Small
split-valence basis sets for first-row elements,” J. Am. Chem. Soc., vol. 102, pp. 939-947.
[28]. Born M., Oppenheimer R.(1927), “Quantum theory of the molecules,” Ann. d. Phys.,
vol. 84, pp. 457-484.
[29]. Boys S. F. (1950), “Electronic wave functions. I. A general method of calculation for
the stationary states of any molecular system,” Proc. R. Soc. (London) A, 200, pp.542-554.
[30]. Burke K., Perdew J. P., Wang Y. (1998), “Electronic Density Functional Theory:
Recent Progress and New Directions,” Ed. J. F. Dobson, G. Vignale and M. P. Das, Plenum.
[31]. Caro C. Munoz-, Niño A., Sement M.L., Leal J.M., Ibeas S. (2000), “Modeling of
Protonation Processes in Acetohydroxamic Acid,” J. Org. Chem., vol. 65, no. 2, pp. 405-410.
[32]. Ceperley D. M. and Alder B. J.(1980), “Ground State of the Electron Gas by a
Stochastic Method,” Phys. Rev. Lett., vol. 45, pp. 566-568.
[33]. Chattaraji P.K. and Giri S. (2007), “Stability, Reactivity, and Aromaticity of
Compounds of a Multivalent Superatom,” J. Phys. Chem. A, vol. 111, no. 43, pp.11116–
11121.
[34]. Chemla D.S., Zyss J. (1987), “Nonlinear Optical Properties of Organic Molecules and
Crystals,” vol. 1 and 2, Academic Press, New York.
[35]. Chocholousova J., Spirko V. Vladimir and Hobza P. (2004), “First local minimum of
the formic acid dimer exhibits simultaneously red-shifted O–HO and improper blue-shifted
C–HO hydrogen bonds,” Phys. Chem. Chem. Phys., vol. 6, pp. 37-41.
147
[36]. Chou J.Y., Lai S.Y., Pan S.L., Jow G.M., Chern J.W., and Guh J.H. (2003),
“Investigation of anticancer mechanism of thiadiazole-based compound in human nonsmall
cell lung cancer A549 cells,” Biochem. Pharmacol., vol. 66, no. 1, pp. 115-124.
[37]. Cieplak P., Kollman P. (1991), “On the use of electrostatic potential derived charges in
molecular mechanics force fields. The relative solvation free energy of cis- and trans-N-
methyl-acetamide,” J. Comp. Chem., vol. 12, pp. 1232-1236.
[38]. Clerici F., Pocar D., Guido M., Loche A., Perlini V. and Brufani M. (2001),
“Synthesis of 2-amino-5-sulfanyl-1,3,4- thiadiazole derivatives and evaluation of
theirantidepressant and anxiolytic activity,” J. Med. Chem., vol. 44, no. 6, pp. 931-936.
[39]. Cole J.M., Howard J.A.K., McIntyre G.J. (2001), “Influence of hydrogen bonding on
the second harmonic generation effect: neutron diffraction study of 4-nitro-4'-
methylbenzylidene aniline,” Acta Crystallogr B, vol. 57, pp. 410-414.
[40]. Colthup N.B.(1964), Daly L.H., Wiberely S.E., “Introduction to Infrared and Raman
Spectroscopy,” Academic press, New York.
[41]. Crasta V., Ravindrachary V., Lakshmi S., Pramod S.N., Shridar M.A., Shashidhara
P.J. (2005), “Growth, characterization and crystal structure analysis of 1-(4-chlorophenyl)-3-
(4-chlorophenyl)-2-propen-1-one,” J Cryst Growth, vol. 275, pp. e329-e335.
[42]. Deb B. M., Ghosh S. K. (1982), “Schrödinger fluid dynamics of many‐electron
systems in a time‐dependent density‐functional framework,” J. Chem. Phys., vol. 77, pp. 342.
[43]. Degen I.A., Newman G.A.(1995), “Raman spectra of inorganic ions,” Spectrochim.
Acta A, vol. 49, pp. 859-887.
[44]. Demirbas N., Karaoglu S.A., Demirbas A. and Sancak K. (2004), “Synthesis and
antimicrobial activities of some new 1-(5-phenylamino-[1,3,4]thiadiazol-2-yl) methyl-5-oxo-
[1,2, 4] triazole and 1-(4-phenyl-5-thioxo -[1,2,4] triazol-3-yl) methyl-5-oxo -[1,2,4]triazole
derivatives,” Eur. J. Med. Chem., vol. 39, no. 9, pp. 793-804.
[45]. Desai K. and Baxi A.J. (1992), “Studies on 2-azetidinone: Part VI Synthesis and
antimicrobial activity of 5-(2’,4’-dichlorophenoxymethyl)-2-(4"-aryl-3"-chloro-2"-
azetidinone-1"-yl)-1,3,4-thiadiazole,” Indian J. Pharm. Sci., vol. 54, no. 5, pp. 183-188.
[46]. Dhanaraj P.V., Rajesh N.P., Bhagavannarayana G. (2010), “Synthesis, crystal growth
and characterization of an organic NLO material: Bis(2-aminopyridinium) maleate,” Physica
B, vol. 405, pp. 3441-3445.
148
[47]. Dhanaraj P.V. , Rajesh N.P. , Vinitha G. , Bhagavannarayana G. (2011), “Crystal
structure and characterization of a novel organic optical crystal: 2-Aminopyridinium
trichloroacetate,” Materials Research Bulletin, vol. 46, pp. 726-731.
[48]. Dhar D.N. (1981), “The Chemistry of Chalcones and Related Compounds.” Wiley,
New York.
[49]. Dimitriev V.G., Gurzadyan G.G., Nikogosyan D.N. (1991), “Handbook of Nonlinear
Optical Crystals,” Springer, Berlin.
[50]. Dirac P. A. M. (1930), “Note on exchange phenomena in the Thomas-Fermi atom,”
Proc. Camb. Phil. Soc., vol. 26, no. 3, pp. 376-385.
[51]. Dollish F.R., Fateley W.G. and Bentley F.F. (1974), “Characteristic Raman
Frequencies of Organic Compounds,” Wiley, New York.
[52]. Dou S.X., Josse D., Zyss J. (1993), “Near-infrared pulsed optical parametric
oscillation in N-(4-nitrophenyl)-l-prolinol at the 1-ns time scale,” J. Opt. Soc. Am. B, vol. 10,
pp. 1708-1715.
[53]. Dunning T. H. (1989), “Gaussian basis sets for use in correlated molecular
calculations. I. The atoms boron through neon and hydrogen,” J. Chem. Phys., vol. 90, pp.
1007-1023.
[54]. Dyke G.F., Floyd A.J., Sainsbyrg M., Theobald R.S.(1981), “Organic Spectroscopy:
An Introduction,” Longman Inc., New York.
[55]. Echeverria C., Santibanez J.F., Donoso-Tauda O., Escobar C.A., Tagle R.R. (2009),
“Structural Antitumoral Activity Relationships of Synthetic Chalcones,” Int J Mol Sci, vol.
10, pp. 221-231.
[56]. Engle T., Reid P. (2006), “Physical Chemistry,” Dorling Kindersley India Pvt. Ltd.
New Delhi.
[57]. Esseffar M., Jalal R., Aurell M. J., Domingo L. R.(2014), “A DFT study of the domino
reactions between imidazole NHC, ketenimines and DMAD or MP acetylene derivatives
yielding spiro-pyrroles,” Computational and Theoretical Chemistry, vol. 1030, pp. 25-32.
[58]. Farghaly Thoraya A., Abdallah Magda A. and Aziz Mohamed R. Abdel (2012),
“Synthesis and Antimicrobial Activity of Some New 1,3,4-Thiadiazole Derivatives,”
Molecules, vol. 17, pp. 14625-14636.
[59]. Fichou D., Watanabe T., Takeda T., Miyata S., Goto Y., Nakayama M. (1988),
“Influence of the Ring-Substitution on the Second Harmonic Generation of Chalcone
Derivatives,” Jpn J Appl Phys, vol. 27, pp. L429-L430.
149
[60]. Fock V. Z. (1930), “Crossover between a displacive and an order-disorder phase
transition,” Phys. Rev. E, vol. 61, pp. 126-131.
[61]. Fogarasi G., Zhou X., Taylor P.W. and Pulay P. (1992), “The calculation of ab initio
molecular geometries: efficient optimization by natural internal coordinates and empirical
correction by offset forces,” J. Am. Chem. Soc., vol. 114, no. 21, pp. 8191-8201.
[62]. Foresman J.B., Frisch A. (1996), “Exploring chemistry with electronic chemical
structure methods,” 2nd edn. Gaussian Inc, Pittsburg.
[63]. Foster J.P., Weinhold F. (1980), “Natural hybrid orbitals,” J. Am. Chem. Soc., vol.
102, pp. 7211-7218.
[64]. Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Cheeseman J.R., Robb M.A.,
Scalmani G., Barone V., Mennucci B., Petersson G.A., Nakatsuji H., Caricato M., Li X.,
Hratchian H.P., Izmzylov A.F., Bloino J., Zheng G., Sonnenberg J.L., Hada M., Ehara M.,
Toyota K., Fukuda R., Ishida J., Hasegawa M., Nakajima T., Honda Y., Kitao O., Nakai H.,
Vreven T., Jr. J.A. Montgomery, Peralta J.E., Ogliaro F., Bearpark M., Heyd J.J., Brothers E.,
Kudin K.N., Staroverov V.N., Kobayashi R., Normand J., Raghavachari A., Rendell A.,
Burant J.C., Iyengar S.S., Tomasi J., Cossi M., Rega N., Millan J.M., Klene M., Knox J.E.,
Cross J.B., Bakken V., Adamo C., Jaramillo J., Gomperts R., Stratmann R.E., Yazyev O.,
Austin A.J., Cammi R., Pomelli C., Ochterski J.W., Martin R.L., Morokuma K., Zakrzewski
V.G., Voth G.A., Salvador P., Dannerberg J.J., Dapprich S., Daniels A.D., Farkas J.,
Foresman B., Ortiz J.V. and Cioslowski J., Fox D.J. (2010), Gaussian 09; Revision B.01,
Gaussian, Inc., Wallingford CT.
[65]. Friesner R.A. , Dunietz B.D. (2001), “Large-Scale ab Initio Quantum Chemical
Calculations on Biological Systems,” Acc Chem. Res, vol.34, no. 5, pp. 351-358,.
[66]. Friesner R.A. (2005), “Ab initio quantum chemistry: Methodology and applications,”
PNAS, vol. 102, no. 19, pp. 6648–6653,.
[67]. Friesner R.A. , Annu V. G.(2005), “ab initio quantum chemical and mixed quantum
mechanics/molecular mechanics (qm/mm) methods for studying enzymatic catalysis,” Rev
Phys Chem., vol. 56, pp. 389-427.
[68]. Ganapayya B., Jayarama A., Sankolli R., Hathwar V.R., Dharmaprakash S.M. (2012),
“Synthesis, 9027124777growth, and characterization of a new NLO material 3-(2,3-
dimethoxyphenyl)-1-(pyridin-2-yl)prop-2-en-1-one,” J Mol Struct, vol. 1007, pp. 175-178.
150
[69]. Ganapayya B., Jayarama A., Dharmaprakash S.M. (2013), “Crystal Structure and
Optical Properties of a New Nonlinear Optical Chalcone Crystal,” Mol Cryst Liq Cryst, vol.
571, pp. 87-98.
[70]. Gao J., Luque F. J., Orozco M. (1993), “Induced Dipole Moment and Atomic Charges
Based on Average Electrostatic Potentials in Aqueous Solution,” J. Chem. Phys., vol. 98, pp.
2975-2982.
[71]. Geerlings P., Proft F.D. and Langenaeker W. (2003), “Conceptual Density Functional
Theory,” Chem. Rev., vol. 103, pp. 1793–1873.
[72]. Ghosh H., Deb B. M. (1982), “Dynamic polarizability of many-electron systems
within a time-dependent density-functional theory,” Chem. Phys., vol. 71, no. 2, pp. 295-306.
[73]. Glendering E.D., Reed A.E., Carpenter J.E., Weinhold F. (1998), NBO Version 3.1,
University of Wisconsin, Madison,.
[74]. Gianturco F. A., Paesani F., Laranjeira M. F., Vassilenko V., Cunha M. A. (1999),
“Intermolecular forces from density functional theory. III. A multiproperty analysis for
the Ar(1S)-CO(
1Σ) interaction,” J. Chem. Phys., vol. 110, pp. 7832-7845.
[75]. Golcuk K., Altun A., Kumru M. (2003), “Thermal studies and vibrational analyses
of m-methylaniline complexes of Zn(II), Cd(II) and Hg(II) bromides,” Spectrochim Acta Part
A, vol. 59, no. 8, pp. 1841-1847.
[76]. Goto Y., Hayashi A., Kimura Y., Nakayama M. (1991), “Second harmonic generation
and crystal growth of substituted thienyl chalcone,” J Cryst Growth, vol. 108, pp. 688-698.
[77]. Govindarajan M., Karabacak M., Suvitha A., Periandy S. (2012), “FT-IR, FT-Raman,
ab initio, HF and DFT studies, NBO, HOMO–LUMO and electronic structure calculations on
4-chloro-3-nitrotoluene,” Spectrochimica Acta Part A, vol. 89, pp. 137-148.
[78]. Guido C. A., Knecht S., Kongsted J., Mennucci B. (2013), “Benchmarking Time-
Dependent Density Functional Theory for Excited State Geometries of Organic Molecules in
Gas-Phase and in Solution,” J. Chem. Theory Comput., vol. 9, pp. 2209-2220.
[79]. Guillory W.A.(1977), “Introduction to Molecular Structure and Spectroscopy,” Allyn
and Baccon Inc., Boston.
[80]. Gulluoglu M.T. and Yurdakul S. (2001), “Infrared spectroscopic studies of some
piperidine metal(II) clathrates: M(C5H11N)2Ni(CN)4·G (M = Co, Ni; G = m-xylene, p-
xylene or o-xylene; M = Ni; G = dioxane),” Vib. Spectrosc., vol. 25, no. 2, pp. 205-211.
[81]. Gunasekaran S., Varadhan S.R. and Manoharan K. (1993), “ Asian J. Phys., vol. 2, pp.
165-172.
151
[82]. Gunasekaran S., Natarajan R.K., Rathikha R. and Syamala D. (2005), “Vibrational
spectra and normal coordinate analysis of nalidixic acid,” Ind. J. Pure Appl. Phys., vol.43, pp.
503-508.
[83]. Gunsekaran S., Balaji R.A., Kumeresan S., Anand G. and Srinivasan S. (2008),
“Experimental and theoretical investigations of spectroscopic properties of N-acetyl-5-
methoxytryptamine,” Can. J. Anal. Sci. Spectrosc., vol.53, pp. 149-160.
[84]. Gunter P., Bosshard Ch, Sutter K., Arend H., Chapuis G., Twieg R.J., Dobrowolski D.
(1987), “2‐cyclooctylamino‐5‐nitropyridine, a new nonlinear optical crystal with
orthorhombic symmetry,” Appl. Phys. Lett., vol. 50, pp. 486-488.
[85]. Hartree D. R. (1928), “The Wave Mechanics of an Atom with a Non-Coulomb Central
Field. Part I. Theory and Methods,” Proc. Camb. Phil. Soc., vol. 24, pp. 89-110.
[86]. Harrison W.T.A., Yathirajan H.S., Anilkumar H.G., Sarojini B.K., Narayana B.
(2006), “1-(4-Fluorophenyl)-3-(4-methoxyphenyl)- prop-2-en-1-one,” Acta Crystallogr E,
vol. 62, pp. o3251-o3253.
[87]. Harrison W.T.A., Yathirajan H.S., Sarojini B.K., Narayana B., Vijaya Raj K.K.
(2006), “2-Bromo-1-chlorophenyl-3-(4-methoxyphenyl)prop-2-en-1-one,” Acta Crystallogr E,
vol. 62, pp. o1578-o1579.
[88]. Hehre W. J., Stewart R. F., Pople J. A. (1969), “Self‐Consistent Molecular‐Orbital
Methods. I. Use of Gaussian Expansions of Slater‐Type Atomic Orbitals,” J. Chem. Phys.,
vol. 51, pp. 2657-2664.
[89]. Hehre W. J., Ditchfield R., Pople J. A. (1972), “Self—Consistent Molecular Orbital
Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital
Studies of Organic Molecules,” J. Chem. Phys., vol. 56, pp. 2257-2261.
[90]. Heitler W., London F. (1927), “Wechselwirkung neutraler Atome und homoopolare
Bindung nach der Quantenmechanik,” Z. Phys., vol. 44, pp. 455-472.
[91]. Herzberg G.(1964), “Infrared and Raman Spectra of Polyatomic Molecules, Van
Nostrand,” New York.
[92]. Hohenberg P. and Kohn W. (1964), “Inhomogeneous Electron Gas,” Phys. Rev., vol.
136, pp. B864-B871.
[93]. Hoffmann R.(1963), “An Extended Huckel Theory. I. Hydrocarbons,” J. Chem. Phys.,
vol. 39, no. 6, pp. 1397-1412.
[94]. Hoffmann R.(1964), “Extended Huckel Theory. II. σ Orbitals in the Azines,” J. Chem.
Phys., vol. 40, no. 9, pp. 2745.
152
[95]. Huckel E.(1931), “Quantentheoretische Beiträge zum Benzolproblem,” Z. Phys., vol.
70, no. 3, pp. 204-286.
[96]. Ibrahim M., Alaam M.,, El-Haes H., Jalbout A. F., Leon A. D. (2006), “Analysis of
the structure and vibrational spectra of glucose and fructose,” ECLETICA Quimica, vol. 31,
no. 3, pp. 15-21.
[97]. Ibtisam (2011), “Synthesis, characterization and investigation of biological activity of
new heterocyclic compounds,” K. Jassim; K. J. Pharm . Sci., vol. 2, pp. 196-217.
[98]. Indira J., Prakash K.P., Sarojini B.K. (2002), “Growth, characterization and nonlinear
optical property of chalcone derivative,” J Cryst Growth, vol. 242, no. 1-2, pp. 209-214.
[99]. Ishankhodzhaeva M. M., Surazhskaya M. D., Mukhammedov A. E., and Kozmin P. A.
(2006), “Crystal and Molecular Structures of 2-Amino-5-(m-Nitrophenyl)-1, 3, 4-
Thiadiazole,” Crystallography Reports, vol. 51, no. 1, pp. 68-71.
[100]. James C., Raj A. Amal, Reghunathan R., Jayakumar V.S., Joe I.H. (2006), “Structural
conformation and vibrational spectroscopic studies of 2,6-bis(p-N,N-dimethyl
benzylidene)cyclohexanone using density functional theory,”J. Raman Spectrosc., vol. 37, no.
12, pp. 1381-1392.
[101]. James C., Pettit G.R., Nielsen O.F., Jayakumar V.S. and Joe. I. Hubert (2008),
“Vibrational spectra and ab initio molecular orbital calculations of the novel anti-cancer drug
combretastatin A-4 prodrug,” Spectrochimica Acta Part A, vol. 70, no. 5, pp. 1208–1216.
[102]. Jensen F.(2007), “Introduction to Computational Chemistry,” Second Edition, John
Wiley & Sons Ltd., Chichester, England.
[103]. Kiran A. J., Chandrasekharan K., Nooji S. R., Shashikala H.D., Umesh G.,
Balakrishna K. (2006), “χ(3)
measurements and optical limiting in dibenzylideneacetone and
its derivatives,” Chem Phys, vol. 324, no. 2-3, pp. 699-704.
[104]. Breitzer J. G., Dlott D. D., Iwaki L. K., Kirkpatrick S. M. and Rauchfuss T. B. (1999),
“Third-Order Nonlinear Optical Properties of Sulfur-Rich Compounds,” J. Phys. Chem. A,
vol. 103, no. 35, pp. 6930-6937.
[105]. Joshi B.D., Srivastava A., Honorato S.B., Tandon P., Pessoa O. D. L., Fechine P.B.A.,
Ayala A.P. (2013), “Study of molecular structure, vibrational, electronic and NMR spectra of
oncocalyxone A using DFT and quantum chemical calculations,” Spectrochimica Acta Part
A: Molecular and Biomolecular Spectroscopy, vol. 113, pp. 367–377.
153
[106]. Jyothi M.V., Rajendra P.Y., Venkatesh P., Suresh R.M. (2012), “Synthesis and
Antimicrobial Activity of Some Novel Chalcones of 3-Acetyl Pyridine and their Pyrimidine
Derivatives,” Chem Sci Trans., vol. 1, no. 3, pp. 716-722.
[107]. Kagawa K., Sagawa M., Kakuta A., Saji M., Nakayama H. (1994), “Single crystal
growth and characterization of a new organic nonlinear optical material: 8-(4'-acetylphenyl)-
1,4-dioxa-8-azaspiro[4.5]decane (APDA),” J. Cryst. Growth, vol. 139, no. 3-4, pp. 309-318.
[108]. Kamath L., Manjunatha K.B., Shettigar S., Umesh G., Narayana B., Samshuddin S.,
Sarojini B.K. (2014), “Investigation of third-order nonlinear and optical power limiting
properties of terphenyl derivatives,” Opt. Laser Technol., vol. 56, pp. 425-429.
[109]. Karabacak M., Cinar M., Kurt M., Poiyamozhi A., Sundaraganesan N. (2014), “The
spectroscopic (FT-IR, FT-Raman, UV and NMR) first order hyperpolarizability and HOMO–
LUMO analysis of dansyl chloride,” Spectrochimica Acta Part A: Molecular and
Biomolecular Spectroscopy, vol. 117, pp. 234–244.
[110]. Karabacak M., Sinha L., Prasad O., Cinar Z., Cinar M.(2012), “The spectroscopic (FT-
Raman, FT-IR, UV and NMR), molecular electrostatic potential, polarizability and
hyperpolarizability, NBO and HOMO–LUMO analysis of monomeric and dimeric structures
of 4-chloro-3,5-dinitrobenzoic acid,” Spectrochim Acta A Mol Biomol Spectrosc., vol. 93, pp.
33-46.
[111]. Karakas A., Migalska-Zalas A., Kouari Y. El, Gozutok A., Karakaya M., Touhtouh S.
(2014), “Quantum chemical calculations and experimental studies of third-order nonlinear
optical properties of conjugated TTF–quinones,” Optical Materials, vol. 36, pp. 22-26.
[112]. Kitazawa M., Higuchi R., Takahsshi M. (1994), “Ultraviolet generation at 266 nm in a
novel organic nonlinear optical crystal: l‐pyrrolidone‐2‐carboxylic acid,” Appl. Phys. Lett.,
vol. 64, pp. 2477-2479.
[113]. Kleinman D. A. (1962), “ Nonlinear Dielectric Polarization in Optical Media, ” Phys.
Rev., vol. 126, no. 6, pp. 1977-1979.
[114]. Kociper B., Niehaus T. A. (2013), “Spatial Extension of Excitons in Triphenylene-
Based Polymers Given by Range-Separated Functionals,” J. Phys. Chem. C, vol. 117, no. 49,
pp. 26213-26221.
[115]. Kohn W., Sham L. J. (1965), “Self-Consistent Equations Including Exchange and
Correlation Effects,” Phys. Rev., vol. 140, no. 4A, pp. A1133.
154
[116]. Kolosov D., Adamovich V., Djurovich P., Thompson M.E., Adachi C. (2002), “1,8-
Naphthalimides in Phosphorescent Organic LEDs: The Interplay between Dopant, Exciplex,
and Host Emission,”J Am Chem Soc, vol. 124, no. 33, pp. 9945-9954.
[117]. Kose E., Atac A., Karabacak M., Nagabalasubramanian P.B., Asiri A.M., Periandy S.
(2013), “FT-IR and FT-Raman, NMR and UV spectroscopic investigation and hybrid
computational (HF and DFT) analysis on the molecular structure of mesitylene,”
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, vol. 116, pp. 622–
634.
[118]. Krishnan R.S.(1989) 1928, “Source Book on Raman Effect,” Publication and
Information Directorate CSIR, New Delhi, 1.
[119]. Krishnan R.S. (1992) 1958, “Source Book on Raman Effect,” Publication and
Information Directorate CSIR, New Delhi, 2.
[120]. Krishnan R.S. (1994) 1971, “Source Book on Raman Effect,” Publication and
Information Directorate CSIR, New Delhi, 3.
[121]. Krishnan R., Binkley J. S., Seeger R., Pople J.A. (1980), “Self‐consistent molecular
orbital methods. XX. A basis set for correlated wave functions,” J. Chem. Phys., vol. 72, pp.
650-654.
[122]. Krishnakumar V., Barathi D., Mathammal R. (2012), “Molecular structure, vibrational
spectra, HOMO, LUMO and NMR studies of 1,2-dichloro-4-nitrobenzene and 2,3,5,6-
tetrachloro-1-nitrobenzene based on density functional calculations,” Spectrochimica Acta
Part A: Molecular and Biomolecular Spectroscopy, vol. 86, pp. 196-204.
[123]. Kumar A., Pathak S., Tandon P. (2015), “Molecular Structure, Vibrational Spectra and
Nonlinear Behavior of L-Lysine Monohydrochloride Dihydrate Crystal,” JUET Res J Sci
Techno, vol. 2, pp. 169.
[124]. Lee C.T., Yang W.T. and Parr R.G. (1988), “Development of the Colle-Salvetti
correlation-energy formula into a functional of the electron density,” Phys. Rev. B, vol. 37, no.
2, pp. 785-789.
[125]. Leach A. R.(2001), “Molecular Modelling Pinciples and Applications,” Second
Edition, Prentice Hall.
[126]. Ledoux I., Badan J., Zyss J., Migus A., Hulin D., Etchepare J., Grillon G., Antonetti
A. (1987), “Generation of high-peak-power tunable infrared femtosecond pulses in an organic
crystal: application to time resolution of weak infrared signals,” J. Opt. Soc. Am. B, vol. 4, no.
6, pp. 987-997.
155
[127]. Levine I. N. (2008), “Quantum Chemistry,” Fifth Edition, Prentice Hall of India Pvt.
Ltd..
[128]. Lewis G.N. (1916), “The Atom and the Molecule,” J. Am. Chem. Soc., vol. 38, no. 4,
pp. 762-785.
[129]. Li Y., Dandu N., Liu R., Kilina S., Sun W. (2014) “Synthesis and photophysics of
reverse saturable absorbing heteroleptic iridium(III) complexes bearing 2-(7-R-fluoren-2′-
yl)pyridine ligands,” Dalton Trans., vol. 43, no. 4, pp. 1724-1735.
[130]. Liu J.N., Rang C.Z., Fang Y.S., Zhejiang J. (2005), “Study on the prediction of visible
absorption maxima of azobenzene compounds,” Univ Sci B, vol. 6, no. 6, pp. 584-589.
[131]. Liu L., Gao H. (2012), “Molecular structure and vibrational spectra of ibuprofen using
density function theory calculations,” Spectrochimica Acta Part A: Molecular and
Biomolecular Spectroscopy, vol. 89, pp. 201-209.
[132]. Lopes S., Reva I., Fausto R.(2015), “Infrared spectra and UV-induced photochemistry
of methyl aziridine-2-carboxylate isolated in argon and xenon matrices,” Vibrational
Spectroscopy, vol. 81, pp. 68-82.
[133]. Marder S.R., Torruellas W.E., Desce M.B., Ricci V., Stegeman G.I., Gilmour S.,
Bredas J.L., Li J., Bublitz G.U. (1997), “Large Molecular Third-Order Optical Nonlinearities
in Polarized Carotenoids,” Science, vol. 276, no. 5316, pp. 1233-1236.
[134]. Martin. J. M.L and Alsenoy C. Van (1995), “Gar2ped,” University of Antwerp.
[135]. McQuarrie D. A. (2003), “Quantum Chemistry,” Viva Student Edition.
[136]. Meislich E.K., Meislich H. and Sharefkin J. (1993), “3000 Solved Problems in
Organic Chemistry,” vol. 2, McGraw-Hill, New York.
[137]. Mishra Geeta, Singh Arvind K. and Jyoti K. (2011), “Review article on 1, 3, 4-
Thiadiazole derivatives and its Pharmacological activities.,” International Journal of Chem
Tech Research, vol. 3, no. 3, pp. 1380-1393.
[138]. Munoz C.C., Nino A., Sement M.L., Leal J.M., Ibeas S. (2000), “Modeling of
Protonation Processes in Acetohydroxamic Acid,” J Org Chem, vol. 65, no. 3, pp. 405-410.
[139]. Muthu S., Renuga S. (2014), “Molecular orbital studies (hardness, chemical potential,
electronegativity and electrophilicity), vibrational spectroscopic investigation and normal
coordinate analysis of 5-{1-hydroxy-2-[(propan-2-yl)amino]ethyl}benzene-1,3-diol,”
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, vol. 118, pp. 683–
694.
156
[140]. Muthu S., Ramachandran G. (2014), “Spectroscopic studies (FTIR, FT-Raman and
UV–Visible), normal coordinate analysis, NBO analysis, first order hyper polarizability,
HOMO and LUMO analysis of (1R)-N-(Prop-2-yn-1-yl)-2,3-dihydro-1H-inden-1-amine
molecule by ab initio HF and density functional methods,” Spectrochimica Acta Part A:
Molecular and Biomolecular Spectroscopy, vol. 121, pp. 394–403.
[141]. Murphy R. B., Philipp D. M., Friesner R. A.(2000), “A mixed quantum
mechanics/molecular mechanics (QM/MM) method for large-scale modeling of chemistry in
protein environments,” Journal of Computational Chemistry, Vol. 21, no. 16, pp. 1442–1457.
[142]. Nakamoto K. (1977), “Infrared and Raman Spectra of Inorganic and Coordination
Compounds,” Fifth Edition, Part A, John Wiley & Sons Inc., New York.
[143]. Nakamoto K. (1977), “Infrared and Raman Spectra of Inorganic and Coordination
Compounds,” 5th Edition, Part B, John Wiley & Sons Inc., New York.
[144]. Nair D.M., Sinha A.P.B., Venkatramanan K.(1971), “Laser Raman Spectroscopy of
Organic Compounds,” Curr. Sci., vol. 40, no. 9, pp. 239-240.
[145]. Natarajan L.V., Sutherland R.L., Tondiglia V.P., Bunning T.J., Adams W.W. (1996),
“Electro-Optical Switching Characteristics of Volume Holograms In Polymer Dispersed
Liquid Crystals,” J. Nonlinear Opt. Phys. Mater, vol. 5, no. 1, pp. 89-98.
[146]. Neugebauer H., Kvarnstrom C., Brabec C., Sariciftci N.S., Kiebooms R., Wudl F. and
Luzzati S. (1999), “Infrared spectroelectrochemical investigations on the doping of soluble
poly(isothianaphthene methine) (PIM),” J. Chem. Phys., vol. 110, no. 12, pp. 12108-12115.
[147]. Neumann R., Handy N. C. (1997), “Higher-order gradient corrections for exchange-
correlation functionals,” Chem. Phys. Lett., vol. 266, pp. 16-22.
[148]. Nicolet T. (2001), “Introduction to Fourier Transform Infrared Spectrometry,” Thermo
Nicolet Corporation.
[149]. Padmanabhan J., Parthasarathi R., Subramaniaan V. and Chattaraj P.K. (2007),
“Electrophilicity-Based Charge Transfer Descriptor,” J. Phys. Chem. A, vol. 111, no. 7, pp.
1358–1361.
[150]. Pandi P., Peramaiyan G., Kumar R. Mohan, Bhagavannarayana G., Jayavel R. (2013),
“Studies of structural, third order nonlinear optical and laser damage threshold properties of
diethylammonium p-hydroxybenzoate single crystal,” Appl. Phys. A, vol. 112, no. 3, pp. 711-
717.
157
[151]. Pathak Sapna, Kumar Anuj and Tandon Poonam (2010), “Molecular structure and
vibrational spectroscopic investigation of 4-chloro-4’dimethylamino-benzylidene aniline
using density functional theory,” J. Mol. Struct, vol. 98, no. (1-3), pp. 1-9.
[152]. Patil B.C., Mahajan S.K., Suvarna A.K. (2009), “Chalcone: A Versatile Molecule,”
Pharm Sci Res J, vol. 1, no 3, pp. 11-22.
[153]. Parr R.G. and Yang W. (1989), “Density Functional Theory of Atoms and Molecules,”
Oxford University Press, New York.
[154]. Parr R.G., Szentpaly L.V. and Liu S. (1999), “Electrophilicity Index,” J. Am. Chem.
Soc., vol. 121, no. 9, pp. 1922–1924.
[155]. Pearson R.G. (1989), “Absolute electronegativity and hardness: applications to organic
chemistry,” J. Org. Chem., vol. 54, no. 6, pp. 1423–1430.
[156]. Perdew J. P., Zunger A. (1981), “Self-interaction correction to density-functional
approximations for many-electron systems,” Phys. Rev. B, vol. 23, no. 10, pp. 5048-5079.
[157]. Perdew J. P., Wang Y. (1992), “Accurate and simple analytic representation of the
electron-gas correlation energy,” Phys. rev. B, vol. 45, no. 23, pp. 13244-13249.
[158]. Perdew J. P., Burke K., Ernzerhof M. (1996), “Generalized Gradient Approximation
Made Simple,” Phys. Rev. Lett., vol. 77, no. 18, pp. 3865-3868.
[159]. Perdew J. P., Burke K., Wang Y. (1992), “Generalized gradient approximation for the
exchange-correlation hole of a many-electron system,” Phys. rev. B, vol. 54, no. 23, pp.
16533-16539.
[160]. Perdew J. P., Kurth S., Zupan A. and Blaha P. (1999), “Accurate Density Functional
with Correct Formal Properties: A Step Beyond the Generalized Gradient Approximation,”
Phys. Rev. Lett., vol. 82, no. 12, pp. 2544-2547.
[161]. Perdew J. P. (1986), “Density-functional approximation for the correlation energy of
the inhomogeneous electron gas,” Phys. Rev. B, vol. 33, no. 12, pp. 8822-8824.
[162]. Perdew J. P. ( 1991), “Electronic Structure of Solids '91,” Ed. by Ziesche P. and
Eschrig H., Akademic Verlag, Berlin, pp. 11-20.
[163]. Perdew J. P., Chevary J. A., Vosko S. H., Jackson K. A., Pederson M. R., Singh D. J.,
Fiolhais C.( 1992), “Atoms, Molecules, Solids, and Surfaces: Applications of the Generalized
Gradient Approximation for Exchange and Correlation,” Phys. Rev. B, vol. 46, pp. 6671-6687.
[164]. Periyasamy B.K., Jebas R.S., Thailampillai B. (2007), “Development of NLO tunable
band gap organic devices for optoelectronic applications,” Mater. Lett., vol. 61, no. 7, pp.
1489-1491.
158
[165]. Periyasamy B.K., Jebas R.S., Thailampillai B. (2007), “Development of NLO tunable
band gap organic devices for optoelectronic applications,” Mater. Lett., vol. 61, no. 21, pp.
4246-4249.
[166]. Peukert V.( 1978), “A new approximation method for electron systems,” J. Phys.
Chem. C: Solid State Phys., vol. 11, no. 24, pp. 4945-4956.
[167]. Pegu D., Singh N.B. (2013), “Quantum Chemical Calculations of Molecular Structure,
Electronic, Thermodynamic and Non-linear optical properties of 2-amino-3-nitro-6-methyl
pyridine.,” International Journal of Advanced Research, vol. 1, pp. 531-538.
[168]. Petrosyan A.M. (2010), J. Cryst. Phys. Chem. 1, 33–56.
[169]. Politzer P., Daiker K.C. (1981), “The force concept in chemistry,” Van Nostrand
Reinhold Co.
[170]. Politzer P. and Truhlar D.G. (Eds.) (1981) “Chemical Applications of Atomic and
Molecular Electrostatic Potentials”, Plenum Press, New York.
[171]. Politzer P., Laurence P.R., Jayasuriya K. (1985), “Molecular electrostatic potentials:
an effective tool for the elucidation of biochemical phenomena,” Env.Health perspect, vol. 61,
pp. 191-202.
[172]. Prabhu A.N., Jayarama A., Subrahmanya B.K., Upadhyaya V. (2013), “Growth,
characterization and structural investigation of a novel nonlinear optical crystal,” J Mol Struct,
vol. 1031, pp. 79-84.
[173]. Prasad P.N., Williams D. (1991), “Introduction to Nonlinear Optical Effects in
Organic Molecules and Polymers,” WILEY, New York,.
[174]. Premkumar S., Jawahar A., Mathavan T., Dhas M. K., Sathe V.G., Benial A. M. F.
(2014), “DFT calculation and vibrational spectroscopic studies of 2-(tert-butoxycarbonyl
(Boc) -amino)-5-bromopyridine,” Spectrochimica Acta Part A: Molecular and Biomolecular
Spectroscopy, vol. 129, pp. 74–83.
[175]. Pulay P., Fogarasi G., Pang F. and Boggs J.E. (1979), “Systematic ab initio gradient
calculation of molecular geometries, force constants, and dipole moment derivatives,” J. Am.
Chem. Soc., vol. 101, no. 10, pp. 2550-2560.
[176]. Raghavendra S., Chidankumar C. S., Jayarama A., Dharmaprakash S. M. (2015), “1-
[4-(methylsulfanyl) phenyl]-3-(4-nitropshenyl) prop-2-en-1-one: A reverse saturable
absorption based optical limiter,” Materials Chemistry and Physics, vol. 149-150, pp. 487-
494.
159
[177]. Rajalakshmi M., Indirajith R., Palanichamy M., Gopalakrishnan R. (2011), “Synthesis,
growth, thermal, optical and mechanical properties of 2-Aminopyridinium 4-methylbenzoate
Dihydrate,” Spectrochim. Acta Part A, vol. 84, pp. 43-50.
[178]. Rajasekaran R., Rajendiran K.V., R. Kumar Mohan, Jayavel R., Dhanasekaran R.,
Ramasamy P. (2003), “Investigation on the nucleation kinetics of zinc thiourea chloride
(ZTC) single crystals,” Mater. Chem. Phys., vol. 82, no. 2, pp. 273-280.
[179]. Reed A.E., Curtiss L.A. and Weinhold F. (1988), “Intermolecular interactions from a
natural bond orbital, donor-acceptor viewpoint,” Chem. Rev., vol. 88, no. 6, pp. 899-926.
[180]. Ross S.D.(1972), “Inorganic Infrared and Raman spectra,” Mc Graw-Hill, London.
[181]. Runge E., Gross E. K. U. (1984), “Density-Functional Theory for Time-Dependent
Systems,” Phys. Rev. Lett., vol. 52, no. 12, pp. 997-1000.
[182]. Sathyanarayana D.N.(2004), “Vibrational Spectroscopy Theory and Application,” New
Age International publishers, New Delhi.
[183]. Samoc M., Samoc A., Davies B.L., Humphery M.G., Wong M.S. (2003), “Third-order
optical nonlinearities of oligomers, dendrimers and polymers derived from solution Z-scan
studies,” Opt. Mater., vol. 21, no. 1-3, pp. 485-488.
[184]. Sandstrom J. (1968), “Recent Advances in the Chemistry of 1,3,4-Thiadiazoles,” Adv.
Heterocycl. Chem., vol. 9, pp. 165-209.
[185]. Schmid E.D., Moschallski M. and Peticolas W.L. (1986), “Solvent effects on the
absorption and Raman spectra of aromatic nitrocompounds. Part 1. Calculation of
preresonance Raman intensities,” J. Phys. Chem., vol. 90, no. 11, pp. 2340-2346.
[186]. Singh A. k., Parthsarthy R., jyoti K. and Mishra G. (2011), “Synthesis,
characterization and antibacterial activity of 1, 3, 4-thiadiazole derivatives,” IJSID, vol. 1, no.
3, pp. 353-361.
[187]. Schmider H.L., Becke A.D. (1998), “Optimized density functionals from the extended
G2 test set,”J. Chem. Phys., vol. 108, no. 23, pp. 9624-9631.
[188]. Schrödinger E. (1926), “Quantizierung als Eigenwertproblem (Erste
Mitteilung)(Quantization as a Problem of Proper Values. Part I.),”Ann. Phys., vol. 79, pp.
361-376.
[189]. Scrocco E., Tomasi J. (1978), “Electronic Molecular Structure, Reactivity and
Intermolecular Forces: An Euristic Interpretation by Means of Electrostatic Molecular
Potentials,” Adv. Quantum Chem., vol. 11, pp. 115-193.
160
[190]. Sebastian S., Sundaraganesan N., Karthikeiyan B., Srinivasan V. (2011), “Quantum
mechanical study of the structure and spectroscopic (FT-IR, FT-Raman, 13
C, 1H and UV), first
order hyperpolarizabilities, NBO and TD-DFT analysis of the 4-methyl-2-cyanobiphenyl,”
Spectrochim Acta A, vol. 78, no. 2, pp. 590-600.
[191]. Seminario M., Politzer P. (1995), “Modern Density Functional Theory a Tool for
Chemistry,” vol. 2, Elsevier Publications, New York.
[192]. Servos J.W. (1990), “Physical Chemistry from Ostwald to Pauling,” Princeton
University Press, New Jersey.
[193]. Silva P.S.P., Ouazzani H.E., Pranaitis M., Silva M.R., Arranja C.T., Sobral A.J.F.,
Sahraoui B., Paixao J.A. (2014), “Experimental and theoretical studies of the second- and
third-order NLO properties of a semi-organic compound: 6-Aminoquinolinium iodide
monohydrate,” Chemical Physics , vol. 428, pp. 67-74 .
[194]. Sinha L., Prasad O., Narayan V., Shukla S. R.(2011), “Raman, FT-IR spectroscopic
analysis and first-order hyperpolarisability of 3-benzoyl-5-chlorouracil by first principles,”
Molecular Simulation, vol. 37, no. 2, pp. 153-163.
[195]. Slater J. C.(1929), “The Theory of Complex Spectra,” Phys. Rev., vol. 34, no. 10, pp.
1293-1322.
[196]. Slater J. C.(1930), “Cohesion in Monovalent Metals,” Phys. Rev., vol. 35, no. 5, pp.
509-529.
[197]. Slater J. C. (1930), “Atomic Shielding Constants,” Phys. Rev., vol. 36, no. 1, pp. 57-
64.
[198]. Smith B. (1999), “Infrared Spectral Interpretation. A Systematic Approach,” CRC
Press, Washington, DC.
[199]. Sobczyk L., Grabowski S.J., Krygowski T.M. (2005), “Interrelation between H-Bond
and Pi-Electron Delocalization,” Chem Rev, vol. 105, no. , pp. 3513-3560.
[200]. Solomon R. V., Jagadeesan R., Vedha S. A., Venuvanalingam P. ( 2014), “A
DFT/TDDFT modelling of bithiophene azo chromophores for optoelectronic applications,”
Dyes Pigments, vol. 100, pp. 261-268.
[201]. Srivastava A., Tandon P., Jain S., Asthana B.P. (2011), “Antagonistic properties of a
natural product – Bicuculline with the gamma-aminobutyric acid receptor: Studied through
electrostatic potential mapping, electronic and vibrational spectra using ab initio and density
functional theory,” Spectochim Acta A, vol. 84, no. 1, pp. 144-155.
161
[202]. Srinivasan P., Kanagasekaran T., Gopalakrishnan R., Bhagavannarayana G.,
Ramasamy P. (2006), “Studies on the Growth and Characterization of l-Asparaginium Picrate
(LASP) A Novel Nonlinear Optical Crystal,” Cryst. Growth Des., vol. 6, no. 7, pp. 1663-
1670.
[203]. Stegeman G., Kuzyk M. G., Papazoglou D. G. and Tzortzakis S. (2011), “Off-
resonance and non-resonant dispersion of Kerr nonlinearity for symmetric molecules,” Opt.
Express, vol. 19, no. 23, pp. 22486–22495.
[204]. Subhashini A., Kumarvel R., Leela S., Evans H.S., Sastikumar D., Ramamurthi K.
(2011), “Synthesis, growth and characterization of 4-bromo-4′chloro benzylidene aniline-A
third order non linear optical material,” Spectrochim Acta A, vol. 78, no. 3, pp. 935-941.
[205]. Sutherland R.L. (2003), “Handbook of Nonlinear Optics,” 2nd ed., Marcel Dekker,
Inc., New York,.
[206]. Tam W., Guerin B., Calabrese J.C., Stevenson S.H. (1989), “3-Methyl-4-methoxy-4′-
nitrostilbene (MMONS): Crystal structure of a highly efficient material for second-harmonic
generation,” Chem. Phys. Lett., vol. 154, no. 2, pp. 93-96.
[207]. Tarazkar M., Romanov D. A. and Levis R.J. (2015), “Theoretical study of second-
order hyperpolarizability for nitrogen radical cation,” J. Phys. B: At. Mol. Opt. Phys., vol. 48,
no. 9, pp. 094019 (10pp).
[208]. Thiel W. (2005), “Semi Emperical quantum chemical methods in computational
chemistry,” Elsevier, chapter 21, pp. 559-580.
[209]. Tschinke V., Zieglar T.( 1989), “On the shape of spherically averaged Fermi-hole
correlation functions in density functional theory. 1. Atomic systems,” Can. J. Chem., vol. 67,
no. 3, pp. 460-472.
[210]. Turrell G.(1972), “Infrared and Raman Spectra of Crystals,” Academic press, London.
[211]. Tutt L.W., Boggess T.F. (1993), “A review of optical limiting mechanisms and
devices using organics, fullerenes, semiconductors and other materials,” Prog. Quant. Electr.,
vol. 17, no. 4, pp. 299-338.
[212]. Uchida T., Kozawa K., Sakai T., Aoki M., Yoguchi H., Abduryim A., Watanabe Y.
(1998), “Novel Organic SHG Materials,” Mol Cryst Liq Cryst, vol. 315, no. 1, pp. 135-140.
[213]. Vedal D., Ellestad O. and Klaboe P. (1976), “The vibrational spectra of piperidine and
morpholine and their N-deuterated analogs,” Spectrochim. Acta A, vol. 32, no. 4, pp. 877-890.
162
[214]. Vijayakumar P., Babu G. A., Ramasamy P. (2012), “Synthesis, crystal growth and
characterization of nonlinear optical organic crystal: p-Toluidinium p-toluenesulphonate,”
Materials Research Bulletin, vol. 47, no. 4, pp. 957–962.
[215]. Vosko S. J., Wilk L., Nusair M. (1980), “Accurate spin-dependent electron liquid
correlation energies for local spin density calculations: a critical analysis,” Can. J. Phys., vol.
58, no. 8, pp. 1200-1211.
[216]. Weizsacker C. F. V. (1935), “Zur Theorie der Kernmassen,” v. Z. Physik, vol. 96, no.
7, pp. 431-458.
[217]. Vogel A.I., Furniss B.S., Hannaford A.J., Smith P.W.G., Tatchell A.R. (eds) (1999),
“Vogel’s textbook of practical organic chemistry,” 5th
edn. Longman Group, London.
[218]. Weinhold F. and Landis C.R. (2001), “Natural bond orbitals and extensions of
localized bonding concepts,” Chem. Educ. Res. Pract. Eur., vol. 2, pp. 91–104.
[219]. Weinhold F. and Landis C.R. (2005), “Valency and bonding: A Natural Bond Orbital
Donor- Acceptor Perspective”, Cambridge University Press, UK.
[220]. Whitaker C.M., Patterson E.V., Kott K.L., McMahon R.J. (1996), “Nitrogen and
Oxygen Donors in Nonlinear Optical Materials: Effects of Alkyl vs Phenyl Substitution on the
Molecular Hyperpolarizability,” J. Am. Chem. Soc., vol. 118, no. 41, pp. 9966-9973.
[221]. Song L.M.W. K., Marcon N. E.( 2003), “Fluorescence and Raman spectroscopy,”
Gastrointest Endosc Clin N Am., vol. 13, no. 2, pp. 279-296.
[222]. Woodward L.A.(1972), “Introduction to the Theory of Molecular Vibration and
Vibrational Spectroscopy,” Oxford University Press, London.
[223]. Wu D., Zhao B., Zhou Z. (2004), “An ab initio study on the polarizabilities of 1,5-
diphenylpenta-2,4-dien-1-ones,” J Mol Struct, vol. 682, no.1-3, pp. 83-88.
[224]. Yadav B.S., Ali I., Kumar P., Yadav P. (2007), “FTIR and laser Raman spectra of 2-
hydroxy-5 - methyl-3-nitro pyridine,” Ind J Pure Appl Phys, vol. 45, no. 12, pp. 979-983.
[225]. Yadav H.L., Gupta P., Pawar P.S., Singour P.K., Patil U.K. (2011), “Synthesis and
biological evaluation of antiinflammatory activity of 1,3-diphenyl propenone derivatives,”
Med Chem Res, vol. 20, no. 4, pp. 461-465.
[226]. Yadav Mahesh Pal singh and Kumar Anuj “Quantum Chemical Computation by DFT
Application of NLO Molecule 2-Aminopyridinium p-Toluenesulfonate”, Pramana,
Communicated.
163
[227]. Yadav M.P.S., Kumar A. (2014), “Molecular Structure and Vibrational Analysis of 2-
Amino- 5-(m-Nitrophenyl)-1,3,4-Thiadiazole by DFT Calculations,” International Journal of
Materials and Chemistry, vol. 4, no. 3, pp. 51-64.
[228]. Yamamori A., Adachi C., Koyama T., Taniguchi Y. (1999), “Electroluminescence of
organic light emitting diodes with a thick hole transport layer composed of a triphenylamine
based polymer doped with an antimonium compound,” J Appl Phys, vol. 86, no. 8, pp. 4369-
4376.
[229]. Yildirim G., Zalaoglu Y., Kirilmis C., Koca M., Terzioglu C. (2011), Spectrochimica
Acta Part A: Molecular and Biomolecular Spectroscopy vol.81, 104-110.
[230]. Yoshida H., Takeda K., Okamura J., Ehara A. and Matsurra H. (2002), “A New
Approach to Vibrational Analysis of Large Molecules by Density Functional Theory:
Wavenumber-Linear Scaling Method,” J. Phys. Chem. A, vol. 106, no. 14, pp. 3580-3586.
[231]. Young D.C.(2001), “Computational Chemistry: A Practical Guide for Applying
Techniques to Real-World Problems,” John Wiley & Sons, Inc., New York.
[232]. Yuksektepe C., Calıskan N., Yılmaz I. and Cukurovali A. (2006), “2-{[4-(3-Mesityl-3-
methylcyclobutyl) thiazol-2-yl] hydrazono}-1,2-diphenylethanol ethanol solvate,” Acta
Crystallogr. E, vol. 62, no. 7, pp. 2762-2764.
[233]. Zangwill A., Soven P. (1980), “Density-functional approach to local-field effects in
finite systems: Photoabsorption in the rare gases,” Phys. Rev. A, vol. 21, no. 5, pp. 1561-1572.
[234]. Zhang X.W., Zhao D.H., Quan Y.C., Sun L.P., Yin X.M., Guan L.P. (2010),
“Synthesis and evaluation of antiinflammatory activity of substituted chalcone derivatives,”
Med Chem Res, vol. 19, no. 4, pp. 403-412.
[235]. Zhao B., Wu Y., Zhou Z.H., Lu W.Q., Chen C.Y. (2000), “Theoretical study on the
organic molecular second-order hyperpolarizability,” Appl Phys B, vol. 70, no. 4, pp. 601-605.
[236]. Zhao B., Lu W.Q., Zhou Z.H., Wu Y. (2000), “The important role of the bromo group
in improvingthe properties of organic nonlinear optical materials,” J Mater Chem, vol. 10, pp.
1513-1517.
[237]. Zugang L., Nazare H. (2000), “White organic light-emitting diodes emitting from both
hole and electron transport layers,” Synth Met, vol. 111, pp. 47-51.
[238]. Zyss J., Nicoud J. F., Coquillay M. (1984), “Chirality and hydrogen bonding in
molecular crystals for phase‐matched second‐harmonic
generation: N‐(4‐nitrophenyl)‐(L)‐prolinol (NPP),” J. Chem. Phys., vol. 81, no. 9, pp. 4160-
4167.