原子与分子物理学报2016，Vol.33Issue(2)：209-214,6.DOI:103969/j.issn.1000-0364.2016.04.004
α、β-并三噻吩衍生物分子的二阶非线性光学性质
The second-order nonlinear optical natures of α、β-condensed three thiophene derivatives
摘要
Abstract
The most optimized geometrical configuration of α,β condensed three thiophene derivatives molecules (a~j2) has been obtained by using method of density functional theroy B3LYP/6-31+g(d). The electronic absorption spectrum and the second-order nonlinear optical property ( NLO) were calculated by using the meth-ods of TD-DFT(TDB3LYP/6-31+g(d)) and FF, respectively. Results indicate that the βμ(or β0) of the dimerization condensed three thiophene with ethylene bridges is 1. 6-5. 3 times stronger than those without eth-ylene bridges. The β μ( orβ0 ) of the dimerization condensed three thiophene with C≡C or C=C ( such as-C≡CH and -C=C( CN) 2 ) is larger than those with strong electronic perssad ( such as -N( CH2 CH3 ) 2 ) or pure electronic absorption perssad ( such as F atom) in increasing β μ(β0 ) . Especially the value of β μ( or β0 ) is 104 order of magnitude atomic unit ( 10 -29 esu ) when the terminal of dimerization α,β condensed three thiophene links the perssad of -C=C( CN) 2 , which is 4. 8~19. 6 times larger than that of the parent molecule. These results show that the second-order nonlinear optical property of system can be improved greatly by using the methods mentioned above and the better nonlinear optical materials can be achieved.关键词
二聚并三噻吩/并三噻吩衍生物/密度泛函理论/电子吸收光谱/二阶非线性光学性质Key words
Demerization condensed three thiophene/Condensed three thiophene derivatives/Density functional theory/Electronic absorption spectrum/The second-order nonlinear optical nature分类
化学化工引用本文复制引用
李渊..α、β-并三噻吩衍生物分子的二阶非线性光学性质[J].原子与分子物理学报,2016,33(2):209-214,6.基金项目
四川省教育厅自然科学项目(13ZB0032) （13ZB0032）
四川职业技术学院科研创新团队(2014CX01) （2014CX01）
