B.sc. III Chemistrycms.gcg11.ac.in/attachments/article/107/QUANTUM MECHNICS... · 2015-07-20 ·...
Transcript of B.sc. III Chemistrycms.gcg11.ac.in/attachments/article/107/QUANTUM MECHNICS... · 2015-07-20 ·...
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B.sc. III Chemistry
Paper C
Submited by :- Dr. Sangeeta Mehtani
Associate Professor Deptt. Of Chemistry
PGGCG, sec11 Chd
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Quantum Mechanics
PART 2 B
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Rules for linear combination
1. Atomic orbitals must be roughly of the same energy.
2. The orbital must overlap one another as much as
possible- atoms must be close enough for effective
overlap.
3. In order to produce bonding and antibonding MOs,
either the symmetry of two atomic orbital must remain
unchanged when rotated about the internuclear line or
both atomic orbitals must change symmetry in identical
manner.
Linear combination of atomic orbitals
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Rules for the use of MOs
* When two AOs mix, two MOs will be produced
* Each orbital can have a total of two electrons
(Pauli principle)
* Lowest energy orbitals are filled first (Aufbau
principle)
* Unpaired electrons have parallel spin (Hund’s rule)
Bond order = ½ (bonding electrons – antibonding
electrons)
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A B
A B
AB = N(cA A + cBB)
Linear Combination of Atomic Orbitals (LCAO)
2AB = (cA
2 A
2 + 2cAcB A B + cB2 B
2)
Overlap integral
The wave function for the molecular orbitals can be
approximated by taking linear combinations of atomic
orbitals.
Probability density
c – extent to which each AO
contributes to the MO
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cA = cB = 1
+. +. . .+
bonding g
Amplitudes of wave
functions added
g = N [A + B]
Constructive interference
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2AB = (cA
2 A
2 + 2cAcB A B + cB2 B
2)
electron density on original atoms,
density between atoms
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The accumulation of electron density between the nuclei put the
electron in a position where it interacts strongly with both nuclei.
The energy of the molecule is lower
Nuclei are shielded from each other
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Amplitudes of wave
functions
subtracted.
Destructive interference
Nodal plane perpendicular to the
H-H bond axis (en density = 0)
Energy of the en in this orbital is
higher.
+. -. ..
node
antibonding u = N [A - B]
cA = +1, cB = -1 u
+ -
A-B
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The electron is excluded from internuclear region destabilizing
Antibonding
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When 2 atomic When 2 atomic orbitalsorbitals combine there are 2 combine there are 2
resultant resultant orbitalsorbitals..
low energy bonding orbitallow energy bonding orbital
high energy high energy antibondingantibonding orbital orbital1sb 1sa
s1s
s*
E1s
MolecularMolecular
orbitalsorbitals
EgEg. s . s orbitalsorbitals
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Molecular potential energy curve shows the variation
of the molecular energy with internuclear separation.
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Looking at the Energy Profile
Bonding orbital
called 1s orbital
s electron
The energy of 1s orbital
decreases as R decreases
However at small separation, repulsion becomes large
There is a minimum in potential energy curve
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11.4 eV
109 nm
H2
Location of
Bonding orbital
4.5 eV
LCAO of n A.O n M.O.
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The overlap integral
dS BA
*
The extent to which two atomic orbitals on different atom overlaps : the overlap integral
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S > 0 Bonding S < 0 anti
S = 0 nonbonding Bond strength depends on the
degree of overlap
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Homonuclear Diatomics
• MOs may be classified according to:
(i) Their symmetry around the molecular axis.
(ii) Their bonding and antibonding character.
• s1s s1s* s2s s2s* s2p y(2p) = z(2p)
y*(2p) z*(2p)s2p*.
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dx2-dy2 and dxy
Cl4Re ReCl4
2-
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A
B g- identical
under inversion
u- not identical
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Place labels g or u in this diagram
sg
*g
s*u
u
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First period diatomic molecules
s1s2 H E
nerg
y
H H2
1s 1s
sg
su*
Bond order =
½ (bonding electrons – antibonding electrons)
Bond order: 1
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s1s2, s*1s2 He E
nerg
y
He He2
1s 1s
sg
su*
Molecular Orbital theory is powerful because it allows us to predict whether
molecules should exist or not and it gives us a clear picture of the of the
electronic structure of any hypothetical molecule that we can imagine.
Diatomic molecules: The bonding in He2
Bond order: 0
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Three Conditions for Overlap/Combining of
Atomic Orbitals
Symmetry of the orbitals must be such that regions with the same sign of overlap.
Overlap of s atomic orbital with p atomic orbitals
Energies of the overlapping orbitals must be similar.
The distance between overlapping orbitals must be short to be effective.
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Hybridization
An orthonormal set of hybrid orbitals is created by applying a transformation on the orthonormal hydrogenic orbitals. The sp3, sp2 or sp hybrid orbitals are linear combinations of the AO’s, they appear as the resulting interference between s and p orbitals
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QUANTUM MECHANICAL
PRINCIPLES OF HYBRIDIZATION
The hybrid orbitals are formed by linear combination of atomic orbitals belonging to the same atom.
As the s-orbital is spherically symmetrical its charge density will be equally distributed among n possible hybrid orbitals.
Each wave function is normalized.
The wave functions of the hybrid orbitalls as well as atomic orbitals are orthogonal to each other.
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QUANTUM MECHANICAL
PRINCIPLES OF HYBRIDIZATION
In the formation of sp2 hybrid orbitals as well as atomic orbitals the first hybrid orbital may be considered to have maximum charge density along X-axis. Then py and pz will not contribute towards this hybrid orbital
In the formation of sp3 hybrid orbitals the second orbital may be considered to be in a plane say xz then py will not contribute towards this hybrid orbital
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CALCULATION OF THE COEFFICIENTS OF
ATOMIC ORBITAL IN SP3 HYBRID ORBITALS
The four sp3 hybrid orbitals are as follows: Ψ 1 = a 1 ф s + b 1 ф py +d 1 ф pz Ψ 2 = a 2 фs + b 2 ф py +d 2 ф pz
Ψ 3 = a 3 ф s + b 3 ф py +d 3 ф pz
Ψ 4 = a 4 ф s + b 4 ф py +d 4 ф pz
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CALCULATION OF THE COEFFICIENTS OF
ATOMIC ORBITAL IN SP3 HYBRID ORBITALS
Since the s-orbital is equally distributed among the four hybrid orbital, we will get the following: a 2 1 = a 2 2 = a 2 3 = a 2 4 = 1/4 Hence, a 1 = a 2 = a 3 = a 4 = 1/4 1/2 = 1/2
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CALCULATION OF THE COEFFICIENTS OF
ATOMIC ORBITAL IN SP3 HYBRID ORBITALS
Let us suppose that ф 1 is developed along the x-axis, that is this hybrid orbital will get contribution from s and px orbitals only. Because of this the contribution from ф py and ф pz will get vanished. Hence we can write: c 1 = d 1 = 0 As Ψ1 is in normal form, we will get: a 2 1 + b 2 1 + c 2 1 + d 2 1 = 1 Or we can rewrite it as: a 2 1 + b 2 1 = 1
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CALCULATION OF THE COEFFICIENTS OF
ATOMIC ORBITAL IN SP3 HYBRID ORBITALS
(Because c 1 = d 1 = 0) Therefore b 1 = (1 – a 2 1)
1/2 = (1 – 1/4) 1/2 = (3) 1/2 / 2 The requirement of orthogonality condition for Ψ1 and Ψ2 , Ψ1 and Ψ3, ф1 and Ψ4, it will give: a 1 a 2 + b 1 b 2 = 0 a 1 a 3 + b 1 b 3 = 0 a 1 a 4 + b 1 b 4 = 0
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CALCULATION OF THE COEFFICIENTS OF
ATOMIC ORBITAL IN SP3 HYBRID ORBITALS
Hence, b 2 = b 3 = b 4 = – a 1 a 2 / b 1 = – a1 a 3 / b1 = – a 1 a 4 / b 1
= – [ (1/2) (1/2) ]/[ (3)1/2 / 2]
= – 1/ (2 (3) 1/2)
Suppose that Ψ2 lies in the XZ plane, the hybrid orbital will have contributions form s , px and pz orbitals only. The contribution of py to ф2 would be equal to zero. Hence,
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CALCULATION OF THE COEFFICIENTS OF
ATOMIC ORBITAL IN SP3 HYBRID ORBITALS
c2 = 0 The normalization requirements for Ψ2 will be: a 2 2 + b 2 2 + c 2 2 + d 2 2 = 1 Or we can rewrite it as: a2 2 + b 2 2 + d 2 2 = 1 (Because c 2 = 0)
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CALCULATION OF THE COEFFICIENTS OF
ATOMIC ORBITAL IN SP3 HYBRID ORBITALS
Because d 2 2 = 1 – (a 2 2 + b 2 2) = 1 – (1/4 + 1/12) = 2/3 Therefore d2 = (2/3)1/2 The requirement of orthogonality condition for and Ψ2 , Ψ3 and Ψ 2 , Ψ 4 will give: a 2 a 3 + b 2 b3 + d2 d3 = 0 a 2 a 4 + b 2 b4 + d2 d4 = 0 Hence, d3 = d4
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CALCULATION OF THE COEFFICIENTS OF
ATOMIC ORBITAL IN SP3 HYBRID ORBITALS
= [ - a2 a3 - b2 b3 ]/ d2
Or [- a2 a4 + b2 b4] / d2
= – [(1/4 + 1/12)]/[ (2/3) 1/2]
= – 1/ (6) 1/2
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CALCULATION OF THE COEFFICIENTS OF
ATOMIC ORBITAL IN SP3 HYBRID ORBITALS
The normalization requirement for Ψ3 will be given as: a 2 3 + b 2 3 + c 2 3 + d 2 3 = 1 c 2 3 = 1- (a 2 3 + b 2 3 + d 2 3) = 1 – (1/4 + 1/12 + 1/6) = 1/2 Therefore c3 = + 1/2
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CALCULATION OF THE COEFFICIENTS OF
ATOMIC ORBITAL IN SP3 HYBRID ORBITALS
The normalization requirement for Ψ4 and orthogonality condition between Ψ3 and Ψ4 gives:
c4 = – 1/ (2) 1/2
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CALCULATION OF THE COEFFICIENTS OF
ATOMIC ORBITAL IN SP3 HYBRID ORBITALS
Hence, the four sp3 hybrid orbital’s wave functions are:
Ψ 1 = 1/2 ф s + {(3) 1/2} / 2 ф px Ψ 2 = 1/2 ф s – {1/2(3) 1/2} ψ px + (2/3) 1/2 ф pz
Ψ 3 = 1/2 ф s – {1/2(3) 1/2} ф px + 1/(2)sup>1/2 ф py – 1/(6) sup>1/2 ф pz
Ψ 4 = 1/2 ф s – {1/2(3) 1/2} ф px + 1/(2)sup>1/2 ф py – 1/(6) sup>1/2 ф pz