The Effect of Structural Changes on the Polarizability and Second Hyperpolarizability in Some Benzene Isomers and Their Anions

Abstract

The polarizability and second hyperpolarizability of fulvene, dimethylene-cyclobutene, trimethylene- cyclopropane, bicyclopentadiene-propane, bicyclopentadiene-propene, Dewar benzene, benzvalene and several of their anions are computed, employing a CNDO coupled Hartree-Fock procedure. The interaction of the lone pair on the anionic center with double and single bonds, the HOMO-LUMO gap, and substituent effects are employed to illuminate the structurepolarization relationship. An approximate, computationally found formula for the second hyperpolarizability is proposed.