摘要
采用B3LYP方法,在6-311G(d,p)水平上研究了若干含咔唑基吡嗪衍生物的二阶NLO性质和电子光谱.结果表明,分子的二阶NLO系数(βtot)与极化率(α)成正比关系,并且取代基吸电子强度的增加以及芳香杂环的引入可以明显提高分子的二阶NLO活性.当以丙基为供体,三氰基苯乙烯基为受体,并用吡咯环代替苯环时,显示了较大的NLO活性和良好的透光性,研究体系在NLO材料领域有较好的应用前景.
Density functional theory with the method of B3 LYP/6-311 G(d,p)was used to investigate the second-order NLO properties and the electronic spectra of a series of pyrazine derivatives with carbazole groups.The results showed that the second-order NLO coefficient(βtot)of all molecules were proportional to the polarizability(α).The second-order NLO activity of the molecule could be significantly increased with the increaseing of the strength of the pull electronic substituent groups and the introduction of heteroaromatic.When the propyl groups and the tricyanostyrenes were donors and the acceptors respectively,and the benzene ring was replaced by pyrrole heterocycle,the greaterβtotvalues and good transparency were obtained.All molecules may have good application prospects in the field of NLO materials.
作者
任冬梅
黄醒
赵岷
REN Dong-mei;HUANG Xing;ZHAO Min(College of Chemistry and Chemical Engineering,Bohai University,Jinzhou 121000,China)
出处
《分子科学学报》
CAS
北大核心
2019年第4期273-277,共5页
Journal of Molecular Science
基金
国家自然科学基金资助项目(21401010)
关键词
密度泛函理论
吡嗪
咔唑
二阶NLO性质
电子光谱
density functional theory
pyrazine
carbazole
second-order NLO property
electronic spectra
