The distribution of electrons among various molecular orbitals is called the electronic configuration of the molecule. From the electronic configuration of the molecule, it is possible to get important information about the molecule as discussed below.
Stability of Molecules
If Nb is the number of electrons occupying bonding orbitals and Na the number occupying the antibonding orbitals, then
- the molecule is stable if Nb is greater than Na, and
- the molecule is unstable if Nb is less than Na.
In (i) more bonding orbitals are occupied and so the bonding influence is stronger and a stable molecule results. In (ii) the antibonding influence is stronger and therefore the molecule is unstable.
Bond order (b.o.) is defined as one half the difference between the number of electrons present in the bonding and the antibonding orbitals i.e.,
Bond order (b.o.) = ½ (Nb–Na)
The rules discussed above regarding the stability of the molecule can be restated in terms of bond order as follows: A positive bond order (i.e., Nb > Na) means a stable molecule while a negative (i.e., Nb<Na) or zero (i.e., Nb = Na) bond order means an unstable molecule.
Nature of the bond
Integral bond order values of 1, 2 or 3 correspond to single, double or triple bonds respectively as studied in the classical concept.
The bond order between two atoms in a molecule may be taken as an approximate measure of the bond length. The bond length decreases as bond order increases.
If all the molecular orbitals in a molecule are doubly occupied, the substance is diamagnetic (repelled by magnetic field). However if one or more molecular orbitals are singly occupied it is paramagnetic (attracted by magnetic field), e.g., O2 molecule.