Theoretical investigation on the first hyperpolarizability of push-pull polyenes containing non-aromatic cyclic olefines

摘要

Novel push-pull polyenes containing non-aromatic cyclic olefines, such as cyclopentadiene, cyclopropene and cycloheptatriene, have been investigated for application of nonlinear optical (NLO) materials. Their dot products #mu##beta#_0 of first hyperpolarizability (#beta#_0) and dipole moment (#mu#) are calculated by employing AM1/Finite Field and ZINDO/S approaches. Among them, the largest value is as high as 4.1 * 10~(-45) esu. The origin of such high #mu##beta#_0 was analyzed based on the two-level model. Non-aromatic groups can transform to a stable aromatic anion/cation through gaining/losing an electron in their charge transfer states.