Insights into the strength and origin of halogen bonding: The halobenzene-formaldehyde dimer

被引：150
作者：
Riley, Kevin E.
Merz, Kenneth M., Jr. [1 ]
机构：
[1] Univ Florida, Dept Chem, Gainesville, FL 32611 USA
[2] Univ Florida, Quantum Theory Project, Gainesville, FL 32611 USA
来源：
JOURNAL OF PHYSICAL CHEMISTRY A | 2007年 / 111卷 / 09期
关键词：
D O I：
10.1021/jp066745u
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：
The observation of short halogen-carbonyl oxygen interactions in protein-ligand complexes has spurred us to use computational tools to better understand the strength of halogen bonding interactions. In this study we have produced potential energy curves for the halogen bonding interactions of several halobenzene-formaldehyde complexes. It was found that, for most halogen substituents, a halobenzene and formaldehyde form stable halogen bonded complexes with interaction energies that increase as the size of the halogen substituent increases.
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页码：1688 / 1694
页数：7
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