Abstract
The results of coupled perturbed Hartree-Fock (CPHF) ab initio extended basis-set calculations for the geometric structures, dipole moments, static first-order (alpha), second-order (beta), and third-order polarizabilities (gamma) of a series of fused heterocyclic aromatic compounds based on quinoline are reported. The effects of the presence/absence of the nitrogen atom, as well as the introduction of other substituents (OH, NH2, NO2) at various positions in the ring system, on these molecular properties are described. The effect of the presence of N-oxide is also examined. Suggestions for the design of heterocyclic systems with enhanced polarizabilities are made. (Author)