Computational study of catechol-(H2O)n (n=1-3) clusters

被引：0
|
作者：
Jang, SH [1 ]
Park, SW [1 ]
Kang, JH [1 ]
Lee, S [1 ]
机构：
[1] Kyung Hee Univ, Sch Environm Sci & Appl Chem, Kyonggi Do 449701, South Korea
来源：
BULLETIN OF THE KOREAN CHEMICAL SOCIETY | 2002年 / 23卷 / 09期
关键词：
catechol; cluster; hydrogen bond; binding energy;
D O I：
暂无
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
Computations are presented for the catechol-(H2O)(n) (n = 1-3) clusters. A variety of conformers are predicted, and their relative energies are compared. Binding energies of the clusters are computed, and detailed analysis is presented on the harmonic frequencies of stretching modes involving the hydrogen bonding in the clusters, comparing with the experimental observations.
引用
收藏
页码：1297 / 1303
页数：7
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