Estimation on the individual hydrogen-bond strength in molecules with multiple hydrogen bonds

被引：59
|
作者：
Dong, Hao [1 ]
Hua, Weijie [1 ]
Li, Shuhua [1 ]
机构：
[1] Nanjing Univ, Lab Mesoscop, Inst Theoret & Computat Chem, Sch Chem & Chem Engn, Nanjing 210093, Peoples R China
来源：
JOURNAL OF PHYSICAL CHEMISTRY A | 2007年 / 111卷 / 15期
关键词：
D O I：
10.1021/jp0709860
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：
A simple atom-replacement approach is proposed for estimating the individual contributions of each intermolecular hydrogen bond (HB) in multiple hydrogen-bonded systems. The approach is validated by calculations on the homodimer of formylformamide and then applied to nucleic acid base pairs (adenine-thymine and guanine-cytosine) and some quadruply hydrogen-bonded dimers. With the help of this method, it is easy to distinguish the relative strength of each HB, and identify the main factors contributing to the total binding energies of multiple HBs.
引用
收藏
页码：2941 / 2945
页数：5
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