Study of the Effect of Methyl and Hydroxyl Subgroups on the Electronic Structure of Biphenyl Molecule

Abstract

Theoretical study of the effect of methyl and hydroxyl subgroups on the electronic structure of biphenyl molecule was performed using DFT with B3LYP/6-31G(d, p)basis set.The optimized structures, total energies, energy gaps, electrochemical hardness, Fermi level, molecular symmetry, dipole moment, dipole polarizability andthe infrared spectrum frequencies were calculated. The results showed that the total energy of the two groups of molecules is independent on the position of the subgroup in the molecule but depends only on the number of the added subgroups. On the other hand, the energy gap, Fermi level and the electrochemical hardness are varied with the position of the added subgroups.