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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >How does halogen bonding behave in solution? A theoretical study using implicit solvation model
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How does halogen bonding behave in solution? A theoretical study using implicit solvation model

机译：卤素键在溶液中的表现如何？使用隐式溶剂化模型的理论研究

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摘要

A systematic study of halogen bonding interactions in gas phase and in solution was carried out by means of quantum chemical DFT/B3LYP method. Three solvents with different polarities (chloroform, acetone, and water) were selected, and solvation effects were considered using the polarized continuum model (PCM). For charged halogen-bonded complexes, the strength of the interactions tends to significantly weaken in solution, with a concomitant elongation of intermolecular distances. For neutral systems, halogen bond distances are shown to shorten and the interaction energies change slightly. Computations also reveal that in the gas phase the binding affinities decrease in the order Cl~- > Br~- > I~-, while in solution the energy gaps of binding appear limited for the three halide anions. According to free energy results, many systems under investigation are stable in solution. Particularly, calculated free energies of formation of the complexes correlate well with halogen-bonding association constants determined experimentally. The differences of the effects of solvent upon halogen and hydrogen bonding were also elucidated. This study can establish fundamental characteristics of halogen bonding in media, which would be very helpful for applying this noncovalent interaction in medicinal chemistry and material design.
机译：利用量子化学DFT / B3LYP方法对气相和溶液中卤素键的相互作用进行了系统的研究。选择了三种极性不同的溶剂（氯仿，丙酮和水），并使用极化连续谱模型（PCM）考虑了溶剂化作用。对于带电荷的卤素键合配合物，相互作用的强度往往会在溶液中明显减弱，并伴随分子间距离的延长。对于中性体系，卤素键的距离会缩短，相互作用能会略有变化。计算还表明，在气相中，结合亲和力以Cl-> Br-> I--的顺序降低，而在溶液中，结合能隙对于三种卤化物阴离子看来是有限的。根据自由能的结果，许多正在研究的系统在溶液中是稳定的。特别地，计算出的配合物形成的自由能与实验确定的卤素键缔合常数很好地相关。还阐明了溶剂对卤素键和氢键的作用差异。这项研究可以确定介质中卤素键的基本特征，这对于在药物化学和材料设计中应用这种非共价相互作用非常有帮助。

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