高等学校化学学报2012，Vol.33Issue(10)：2320-2325,6.DOI:10.7503/cjcu20120002
碱金属化物M+@H6Aza222M′-·2MeNH2(M,M′=Li,Na,K)一阶超极化率的理论研究
Theoretical Investigation on the First Hyperpolarizabilities of M+@H6Aza222M'-·2MeNH2 (M, M' =Li, Na, K) Alkalides
摘要
Abstract
The nine optimized structures of the organic M+@ H6Aza222M'- ·2MeNH2(M, M'=Li, Na, K) alkalides with real frequencies were obtained via the density functional theory (DFT) with the B3LYP functional and the 6-31G basis set. It was found that the inside M atom showed a tendency to move towards one side of the H6Aza222 cage with decreasing atomic number. The BHandHLYP method was employed to calculate the nonlinear optical(NLO) properties of these species. The results show that the M+@ H6Aza222M'-·2MeNH2 alkalides exhibit dramatically large value of first hyperpolarizabilities (β0) , and the largest value of /30 is 1280342 a. u. for the Na+@ H6Aza222K-·2MeNH2 species. In addition, we also found that the first hyperpolarizabilities of M+@ H6Aza222M'-·2MeNH2 increased with the increasing atomic number of alkali metal atom(M') which resided outside the H6Aza222 complexant.关键词
碱金属化物/密度泛函理论/一阶超极化率Key words
Alkalide/ Density functional theory/ First hyperpolarizability分类
化学化工引用本文复制引用
樊丽涛,李莹,吴迪,李志儒,孙家锺..碱金属化物M+@H6Aza222M′-·2MeNH2(M,M′=Li,Na,K)一阶超极化率的理论研究[J].高等学校化学学报,2012,33(10):2320-2325,6.基金项目
国家自然科学基金(批准号:21173095)资助. （批准号:21173095）
