以三亚吡嗪为中心的有机共轭分子的二阶NLO性质研究

采用密度泛函理论B3LYP/6-311G**方法,对一系列以三亚吡嗪为中心的有机共轭分子的二阶NLO性质和电子光谱进行了理论研究.结果表明,取代基推、拉电子能力的变化、相对数目及共轭桥的性质对研究分子的极化率及二阶NLO系数都有较大的影响.当研究分子以甲氨基为供体、以三氰基乙烯为受体、并以C=C双键为共轭桥时,显示了较大的二阶NLO活性和良好透光性的优化.该系列分子在NLO材料领域有较好的潜在应用价值.

Second-order nonlinear optical properties inrestigation of organic conjugated molecules with a hexaazatriphenylene core

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 hexaazatriphenylene core.It can be showed that the polarizability,second-order NLO coefficient of the molecules could be effectively improved by the push-pull electronic strength and the relative number of the substituent groups or the properties of conjugated bridge.The molecules with methylamino donors and tricyanoethenyl acceptors and C =C double bond conjugated bridge would exhibit the optimization of the largest second-order NLO coefficient and good transparency in research systems.These molecules may have potential application value in the field of NLO materials.