Atomic charge distribution in 4-isopropylphenol molecule derived from atomic polar tensors

Abstract

On the basis of the calculated atomic polar tensors the generalized atomic polar tensor charges have been calculated for 4-isopropylphenol (4-IP) and related compounds: benzene, quinone, phenol and p-nitroaniline (p-NA). The second order Möller–Plesset perturbation method and Huzinaga–Dunning's double valence ζ basis set supplemented by d polarisation function on heavy atoms and p on hydrogen atoms (D95V∗∗) have been used. Analysis of the atomic charges has been done. It is found that the phenyl rings of the 4-IP and p-NA molecules have an intermediate structure between the aromatic ring and the quinoid one.