Hyperpolarizabilities of strongly hydrogen-bonded molecular complexes:: PM3 and ab initio studies

被引：15
|
作者：
Latajka, Zdzislaw [1 ]
Gajewski, Grzegorz [1 ]
Barnes, Austin J. [2 ]
Ratajczak, Henryk [1 ]
机构：
[1] Univ Wroclaw, Fac Chem, PL-50383 Wroclaw, Poland
[2] Univ Salford, Inst Mat Res, Salford M5 4WT, Lancs, England
来源：
JOURNAL OF MOLECULAR STRUCTURE | 2007年 / 844卷
关键词：
NLO; hyperpolarizabilities; hydrogen bond; ab initio; PM3;
D O I：
10.1016/j.molstruc.2007.05.018
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：
Polarizability and first hyperpolarizability values of the hydrogen-bonded complexes formed by nitrosubstituted phenols with pyridine and 4-aminopyridine have been calculated using PM3 and ab initio (STO-3G) methods. The effect of hydrogen bonding on these values is discussed. (c) 2007 Elsevier B.V. All rights reserved.
引用
收藏
页码：340 / 342
页数：3
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