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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Solvent Effect on the Conformational Equilibrium of 1,2-Dichloroethane in Water.The Role of Solute Polarization
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Solvent Effect on the Conformational Equilibrium of 1,2-Dichloroethane in Water.The Role of Solute Polarization

机译：溶剂对水中1,2-二氯乙烷构象平衡的影响溶质极化的作用

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摘要

The conformational equilibrium of the 1,2-dichloroethane molecule in water has been studied with Monte Carlo free energy perturbation simulations.A polarizable model for the solute molecule combined with the nonpolarizable TIP4P model for the water molecules has been employed.The approach of only taking into account the polarization of solute produces a rather small increase of computational time with respect to the nonpolarizable simulations.Relative solvation free energies of the trans and gauche 1,2-dichloroethane conformations have been calculated through three perturbation paths which correspond to the progressive incorporation of three different intermolecular solute-solvent energy contributions (van der Waals,Coulombic,and polarization).This stepped procedure allows the separate analysis of the different interaction forces.The solute polarization is studied by introducing atom polarizabilities in the 1,2-dichloroethane molecule.Three polarization procedures which differ in the treatment of the intramolecular interactions among the polarization sites of the solute molecule have been analyzed.It is found that the inclusion of solute polarization produces a different reorganization of solvent molecules around the 1,2-dichloroethane conformations.
机译：通过蒙特卡洛自由能摄动模拟研究了水中1,2-二氯乙烷分子的构象平衡，采用了溶质分子的极化模型与非极化TIP4P模型相结合的方法。考虑到溶质的极化相对于不可极化的模拟产生了相当少的计算时间。通过三个扰动路径计算了反式和gauche 1,2-二氯乙烷构象的相对溶剂化自由能，这三个扰动路径分别对应于三种不同的分子间溶质-溶剂能量贡献（范德华，库仑和极化）。此分步程序允许对不同的相互作用力进行单独分析。通过在1,2-二氯乙烷分子中引入原子极化率来研究溶质极化。三种极化程序在时间上不同分析了溶质分子极化位点之间的分子内相互作用的重整。发现溶质极化的包容会围绕1,2-二氯乙烷构象产生不同的溶剂分子重组。

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