中文摘要：

采用密度泛函理论B3LYP/6-311G＊＊方法,对一系列以联吡嗪为中心的有机共轭杂环分子的二阶非线性光学（NLO）性质和电子光谱进行了研究.结果表明,分子两侧给、受体取代基推或拉电子能力的增大,五元共轭杂环吡咯,呋喃以及噻吩环的引入明显地提高分子的二阶NLO系数βtot值,且降低了分子的最大吸收波长λmax,从而有利于解决＂非线性与透光性＂的矛盾.该系列分子由于具有较大的βtot值,较好的透光性,可以作为潜在的NLO材料.

英文摘要：

Density functional theory（DFT）B3LYP/6-311G＊＊method was used to investigate the second order NLO properties and electronic spectra of a series of organic conjugated molecules with a bipyrazine core.The results showed that theβtotvalue of the all moleculars were improved significantly and the maximum absorption wavelengthsλmaxwere reduced with the enhancement of the push-pull electronic strength of the substituent groups on both sides and the introduction of five yuan conjugated heterocyclic pyrrole,furan and thiophene.The＂nonlinear-transparency tradeoff＂conflict was effectively solved.All the compounds can be used as potential NLO materials because of their highβtot and good transparency.