화학공학소재연구정보센터
Journal of Physical Chemistry, Vol.100, No.10, 3879-3881, 1996
Polarizabilities of Nitrogen Heterocyclic Molecules from Atom Monopole Dipole Interaction Theory
The atom monopole-dipole interaction (AMDI) model has been previously used to treat aromatic hydrocarbons with success. This model is used here to obtain the atom parameters of nitrogen and neighboring ring carbon in aromatic nitrogen heterocyclic molecules. The parameters are used to predict the polarizability tensors of pyridine, pyrimidine, pyrazine, purine, quinoxaline, quinoline, and phenazine. The results are compared with values from experiment and ab initio quantum mechanical calculations.