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Valence Bond Theory

&

Molecular Orbital Theory

Mr. Deore Jaydeep V.


Department of Chemistry
G. M. Vedak College of Science, TalaRaigad

Valence Bond Theory


The Valence bond theory of bonding mainly developed
by Walter Heitler and Fritz London in 1927
Valence shell electron Pair Repulsion (VSEPR) theory
Used to predict the geometry of individual molecules
from the number of electron pairs surrounding their
central atoms.
Hybridization is necessary to account for molecular
geometry predicted by VSEPR
Hybrid atomic orbitals are constructed by making
linear combinations (sums and differences) between
hydrogen-like orbitals in the valence shell of each atom

Postulates of VBT
A covalent bond is formed by overlapping of pure atomic orbitals of
the atoms between the bond is being formed

The orbitals overlapping together should have same symmetry, i.e.


they should have proper orientation or alignment.

Greater is the extent of overlapping between the atomic orbitals,


stronger the resultant covalent bond

Sigma bond : a covalent bond formed by the axial overlapping of atomic orbitals are
called sigma bond

Internuclear axis

- bonding
Pi bond: a covalent bond formed by the sideways or lateral overlap of atomic
orbitals.

Internuclear axis

- bonding

Hybridization
Mixing and recasting of atomic orbitals having
equal energy and to form new hybrid orbitals
of equal energy is called hybridization

CH4
molecule:
C(6):

1s2

2s2

2p2

Excited state
sp3 hybrid orbitals of c
H(1): 1s1

Formation of CH4

NH3 molecule:
N(7):

1s2

2s2

2p3

Excited state
sp3 hybrid orbitals of N
H(1): 1s1
Formation of NH3

BeH2
molecule:
Be(4): 1s2

2s2

2p

Excited state
Sp hybrid orbitals of Be
H(1): 1s1

Formation of BeH2
Sp hybridization

BF3 molecule:
B(5):

1s2

2s2

2p1

Excited state
sp2 hybrid orbitals of B
F (9):

1s2

2s2

2p6

3s2

Formation of BF3
sp2 hybridization

3p5

Molecular Orbital
Theory

Fundamentally different than VBT


Valence atomic orbitals of all atoms in the
molecule form the basis set
For convenience, orbitals on symmetry-related
atoms are combined into symmetry-adapted
linear combinations called ligand group
orbitals (LGOs)
Atomic orbitals on central atom are mixed with
LGOs to generate molecular orbitals (MOs)
In the final step, valence electrons are placed
into MOs starting at lowest energy

Atomic orbitals
overlapping

p-Orbital overlap modes

Combining Atomic
orbitals

Resulting
Molecular orbitals

1s + 1s

1s

1s - 1s

*1s

2s + 2s

2s

2s - 2s

*2s

2pz + 2pz

2pz

2pz - 2pz

*2pz

2px + 2px

2p

2px - 2px

*2px

2py + 2py

2py

2py - 2py

*2py

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