Are donor–acceptor self organised aromatic systems NLO (non-linear optical) active?

摘要: Abstract This contribution to the understanding of non-linear optical (NLO) properties organic systems is concentrated on donor–acceptor aromatic such as [2]catenanes. We report accurate ab initio quantum chemical calculations first static hyperpolarizability ( β ) containing naphthalene and anthracene electron donors pyromellitimide naphthadiimide acceptors. investigate NLO effect when donor acceptor units are not connected through a bridge. In this kind system electronic communication between solely due space charge transfer mechanism. Geometries all molecular were optimised at Hartree–Fock level with STO-3G minimal basis set 3-21G split valence finally 6-31G using gaussian 98W. The hyperpolarizabilities these calculated To understand possibility developing materials we have also linear nonlinear bridged systems. study suggested that unconnected equivalent some [2]catenanes reported in literature general little influence hyperpolarizability, however, linked macro cyclic may potential applications development materials.