Can an OH radical form a strong hydrogen bond? a theoretical comparison with H2O

被引：20
|
作者：
Lai, Chin-Hung [1 ]
Chou, Pi-Tai [1 ]
机构：
[1] Natl Taiwan Univ, Dept Chem, Taipei 106, Taiwan
来源：
JOURNAL OF COMPUTATIONAL CHEMISTRY | 2007年 / 28卷 / 08期
关键词：
hydrogen bond; counterpoise method; basis set superposition error; NBO; CCSD;
D O I：
10.1002/jcc.20638
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
In this study, we apply UCCSD/6-31++G** to investigate the ability of an OH radical acting as a hydrogen bond acceptor with HF, HCl, and H2O (HO... HX; X=F, Cl, OH) or as a hydrogen bond donor with H2O and H2S (OH... XH2; X=O and S). We also replace OH with H2O and make a fair comparison between them. Additionally, the counterpoise method (CP) has been used to examine the effect of basis set superposition error (BSSE). Our results reveal that OH is a stronger hydrogen bond donor but a weaker hydrogen bond acceptor than H2O. This conclusion is independent of the correction for BSSE and can be rationalized by the NBO analysis, the results of which indicate that OH radical has a lower n(O) and sigma(O-H)* in energy than that of H2O. (C) 2007 Wiley Periodicals, Inc.
引用
收藏
页码：1357 / 1363
页数：7
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