Organolithium and organosodium compounds: the second hyperpolarizabilities of C8H6Li2 and C8H6Na2

Abstract

The polarizabilities and hyperpolarizabilities of C8H6, C8H6Li2 and C8H6Na2 have been computed using MP2 theory. Optimized structures have been employed. The effect of changes in the geometry on the properties is discussed. Distortions induced by lithium and sodium in the anionic moieties are documented. Evidence for the electronic instability of pentalenyl dianion is presented. It has been found that introduction of lithium and sodium into the molecular structure leads to derivatives with very large hyperpolarizabilities. It is thus proposed that organolithium and organosodium compounds are very likely to lead to materials with the required very large nonlinearities, which are necessary in many scientific and industrial applications.