The effect of intramolecular processes on the polarizabilities and hyperpolarizabilities of some amines

Abstract

We demonstrate that small, properly extended and optimized basis sets, within CNDO, are appropriate for the calculation of the electric polarizabilities and hyperpolarizabilities of amines. Employing such a wave function we show that the intramolecular processes (inversion and rotation) in some aromatic amines [C6H5NH2, C6H5N(CH3)2, and 1-C10H7NH2] have a small effect on the average polarizability and second hyperpolarizability while large changes are observed in the anisotropies of the charge cloud and the first hyperpolarizability. These observations are discussed and rationalized.