Theoretical Studies on Structures and Nonlinear Optical Properties of Superalkali-based Electrides Li3 @calix[4] pyrrole and Li3O@calix[4] pyrrole

被引：1
|
作者：
Hou Na [1 ]
Li Ying [1 ]
Wu Di [1 ]
Li Zhira [1 ]
机构：
[1] Jilin Univ, Inst Theoret Chem, State Key Lab Theoret & Computat Chem, Changchun 130023, Peoples R China
来源：
CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE | 2014年 / 35卷 / 04期
基金：
中国国家自然科学基金;
关键词：
Electride; Density functional theory; Superalkali; First hyperpolarizability; Nonlinear optical property; AROMATICITY; CLUSTERS;
D O I：
10.7503/cjcu20131229
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The geometrical structures, relative stabilities and nonlinear optical properties of superalkali-based electrides Li-3@calix[4]pyrrole and Li3O@calix[4]pyrrole were studied in theory. Four and two isomers were identified for Li-3@calix[4] pyrrole and Li3O@calix [4] pyrrole, respectively. The results show that, replacing alkali metal with superalkalis brings larger NLO responses to the electrides. In addition, the Li-3 and Li3O molecules are ionized to a greater degree when they are parallel to the plane composed by four N atoms of the calix [4] pyrrole complexant. As a result, such structures exhibit larger first hyperpolarizabilities (beta(0)) than the other isomers.
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收藏
页码：798 / 803
页数：6
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