高等学校化学学报2017，Vol.38Issue(10)：1796-1803,8.DOI:10.7503/cjcu20170267
二芳基氨(硼)-π-碳硼烷三元化合物的二阶非线性光学性质的理论研究
Theoretical Study on the Second-order Nonlinear Optical Properties of Diaryl Ammonia( Boron)-π-carborane Ternary Compounds
摘要
Abstract
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.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Key words
Twelve vertex bis-substituted o-carborane/Diaryl ammonia ( boron ) compound/Density functional theory/Second-order nonlinear optical( NLO) property分类
化学化工引用本文复制引用
李荣荣,王洪强,王丽,吴娟,仇永清..二芳基氨(硼)-π-碳硼烷三元化合物的二阶非线性光学性质的理论研究[J].高等学校化学学报,2017,38(10):1796-1803,8.基金项目
国家自然科学基金(批准号:21173035)和吉林省教育厅"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.Supported by the National Natural Science Foundation of China(No.21173035) and the 12th Five-Year Science and Technology Research Project of the Education Department of Jilin Province, China(No.[2016]494). （批准号:21173035）
