First hyperpolarizability of cyclooctatetraene modulated by alkali and alkaline earth metals

被引：0
作者：
Ria Sinha Roy
Avijit Mondal
Prasanta K. Nandi
机构：
[1] Indian Institute of Engineering Science and Technology,Department of Chemistry
来源：
Journal of Molecular Modeling | 2017年 / 23卷
关键词：
Equatorial and axial position of COT; First hyperpolarizability; Two-state model;
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摘要：
In the present investigation, the first hyperpolarizability of alkali and alkaline earth metal derivatives of cyclooctatetraene (COT) has been calculated using BHHLYP and CAM-B3LYP functional for 6-311++G(d,p), 6-311++G(3df,3pd), and aug-pc 2 basis sets. Introduction of Na/K atoms at the axial position of COT and Li, Na, K/Be, Mg, Ca metal atoms and cyanide groups at the equatorial sites leads to lager enhancement of first hyperpolarizability. The ring charge density can account for the variation of first hyperpolarizability. The two state model has been invoked to explain the variation of first hyperpolarizability.
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