Structures and Nonlinear Optical Properties of the Alkalides M+aza222M′- (M, M′=Li, Na, K)

被引：5

作者：

Fan Li-Tao ^{[1
]}

Li Ying ^{[1
]}

Wu Di ^{[1
]}

Li Zhi-Ru ^{[1
]}

Sun Chia-Chung ^{[1
]}

机构：

[1] Jilin Univ, Inst Theoret Chem, State Key Lab Theoret & Computat Chem, Changchun 130023, Peoples R China

来源：

ACTA PHYSICO-CHIMICA SINICA | 2012年 / 28卷 / 03期

基金：

中国国家自然科学基金;

关键词：

Density functional theory; Nonlinear optics; Alkalide; First hyperpolarizability; Cryptand complexant; 1ST HYPERPOLARIZABILITIES; 2ND HYPERPOLARIZABILITY; NLO RESPONSES; DIPOLE-MOMENT; ANION; LI; POLARIZABILITIES; 2ND-ORDER; SYSTEMS; CATION;

D O I：

10.3866/PKU.WHXB201112212

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Using density functional theory with the B3LYP functional, the optimized structures of the organic alkalides M(+)aza222M'(-) (M, M'=Li, Na, K, and aza222=Azacryptand[2.2.2]) were calculated. The nonlinear optical (NLO) properties of these species were calculated by the BHandHLYP method. The results indicate that the M(+)aza222M'(-) alkalides exhibit very large first hyperpolarizabilities (beta(0),) up to 1.0x10(6) a.u. (for M=Li, M'=K). Both the first hyperpolarizabilities and the M-M' distances of M(+)aza222M'(-) were found to depend on the atomic number of the alkali metal atom M(M'). By comparing the beta(0) values of various organic alkalides, aza222 was found to be preferable to the previously investigated complexants in enhancing the first hyperpolarizabilities of alkalides.

引用

页码：555 / 560

页数：6

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