摘要
采用密度泛函理论(DFT)方法对二芳基氨(硼)-π-十二顶点碳硼烷三元化合物的结构及二阶非线性光学(NLO)性质进行计算.结果表明,化合物共轭桥长度及二芳基氨(硼)对化合物偶极矩的影响较小.随着分子共轭桥的增长,分子的电子空间范围<R2>增大,从而使极化率和第一超极化率增大.通过分析化合物的电子光谱和对应的分子轨道组成可知,分子中电荷转移主要发生在二芳基氨(硼)和π-桥之间,碳硼烷的贡献较少.二芳基氨和二芳基硼的供电子能力差异可以调节分子的二阶NLO响应.
The structures and second order nonlinear optical( NLO) properties of diaryl ammonia( boron)-π-twelve vertex carborane ternary compounds were studied using density functional theory( DFT) methods. The results show that the conjugated bridge length and diaryl ammonia( boron) of compounds have relatively small influence on their dipole moments. Along with the lengthening of the conjugate bridge and the increases of electronic space scope 〈R2〉,polarizability and the first hyperpolarizability increase. From the analysises of electronic spectra and the corresponding molecular orbitals of compounds,it is found that the intramolecular charge transfers within these compounds occur mainly between diaryl ammonia( boron) and the π-bridge,while carborane has less contribution. In addition,the differences of the electron donating ability between diaryl ammonia and diaryl boron can adjust second-order NLO responses of these compounds.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
2017年第10期1796-1803,共8页
Chemical Journal of Chinese Universities
基金
国家自然科学基金(批准号:21173035)
吉林省教育厅"十二五"科学技术研究规划项目(批准号:吉教科合字[2016]第494号)资助~~
关键词
十二顶点邻位双取代碳硼烷
二芳氨(硼)基化合物
密度泛函理论
二阶非线性光学性质
Twelve vertex bis-substituted o-carborane
Diaryl ammonia(boron) compound
Density functional theory
Second-order nonlinear optical(NLO) property