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Theory Notes On Chemical Bonding-Vii (F)
Theory Notes On Chemical Bonding-Vii (F)
According to this theory, all the atomic orbitals of the atoms participating is the molecule formation
gets disturbed when nuclei approach nearer. They all get mixed up to produce an equivalent number of
new orbitals that belong to the molecule now. These are called molecular orbitals. The electrons belonging
originally to the participating atoms are now considered to be moving along the molecular orbitals under
the influence of all the nuclei. Hence, molecular orbitals are polycentric.Molecular orbitals are of varying
energies and are arranged in the order of increasing energy levels as in the case of atomic orbitals
(defined only for homo nuclear diatomic specie).The filling of electrons is the molecular orbitals for
homonuclear diatomic species follow aufbau principle, the hund’s rule and pauli’s exclusion principle.
Molecular Orbitals
(a) When the atoms to be bonded come close together, the orbitals of the bonded atoms lose their individual
character and fuse (overlap) to form larger orbitals called molecular orbitals.
(b) Like atomic orbitals, there are molecular orbitals in a molecule.
(c) The only difference is that in atomic orbitals, electrons move under the influence of only one nucleus (i.e.
AO’ are monocentric), while in molecular orbitals, electrons move under the influence of many nuclei
(i.e. MO’s are polycentric).
(d) Molecular orbitals may, therefore be defined as “ the regions in space associated with all the nuclei of
the molecule where the probability of finding a particular electron is maximum.
(e) It may be noted that electrons in M.O. , are not confined to an individual atom, they belong to the entire
molecule and are said to be delocalized with respect to the individual atoms.
2. Wave functions of the two AO’s are added Wave functions of the two AO’s are subtracted.
3. The energy of BMO is less than that of both The energy of AMO is more that of both
the combining AO’s the combining orbitals.
5. The probability of finding the electron in the The probability of finding the electron in the
region between nuclei of the combining atoms region between the nuclei of the combining
is very high and hence a stable molecule is atoms is negligible. The electron density is
formed. concentrated only one nucleus at any
particular moment.
7. The difference in energy between BMO and the The difference in energy between the AMO and
combining AO’s is called stabilization energy combining AO’s is called destabilization energy.
3. bx and *x molecular orbitals do not have the same by and bz molecular orbitals have the same
energy, i.e., these molecular orbitals are not degenerate.energy and hence are degenerate orbitals.
Similarly *y and *z are also degenerate.
4. –molecular orbital can be rotated freely about the –molecular orbital cannot be rotated freely
bond axis. about the bond axis.
5. –molecular orbital is a stronger molecular orbital, –molecular orbital is a weaker molecular
since it results by the greater overlap of orbitals along orbital since it results by the lesser overlap
the nuclear axis. of orbitals along a line perpendicular to the
molecular axis.
6. The formation of a –molecular orbital decides the The formation of a –molecular orbital does
direction and length of the bond (bond length) not decide the direction of the bond but shortens
the bond distance. The formation of the two -
molecular orbitals shortens (as in a triple bond)
the bond distance to a greater extent than the
formation of one -molecular orbital (as in a
double bond)
Dissimilarities
1. An atomic orbital is defined as the region A molecular orbital is defined as the region of
is in space round one nucleus in an atom in space round two or more nuclei in a molecule.
which there is maximum probability of finding
the electron.
2. An atomic orbital belongs to one nucleus only A molecular orbital belongs to two or more
and hence is monocentric. atoms (polycentric) i.e., a molecular orbital is
considered to be a charged cloud having all
the nuclei of the whole molecule.