Riley Kevin E, Merz Kenneth M
Department of Chemistry and Quantum Theory Project, University of Florida, Gainesville, FL 32611, USA.
J Phys Chem A. 2007 Mar 8;111(9):1688-94. doi: 10.1021/jp066745u. Epub 2007 Feb 14.
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.
对蛋白质-配体复合物中短卤-羰基氧相互作用的观察促使我们使用计算工具来更好地理解卤键相互作用的强度。在本研究中，我们生成了几种卤苯-甲醛复合物卤键相互作用的势能曲线。结果发现，对于大多数卤代取代基，卤苯和甲醛形成稳定的卤键复合物，其相互作用能随着卤代取代基尺寸的增加而增大。
