Benjamin Ilan
Department of Chemistry and Biochemistry, University of California, Santa Cruz, California 95064, USA.
J Chem Phys. 2008 Aug 21;129(7):074508. doi: 10.1063/1.2970083.
A new model for the substitution nucleophilic reaction (S(N)2) in solution is described using the empirical valence bond (EVB) method. The model includes a generalization to three dimensions of a collinear gas phase EVB model developed by Mathis et al. [J. Mol. Liq. 61, 81 (1994)] and a parametrization of solute-solvent interactions of four different solvents (water, ethanol, chloroform, and carbon tetrachloride). The model is used to compute (in these four solvents) reaction free energy profiles, reaction and solvent dynamics, a two-dimensional reaction/solvent free energy map, as well as a number of other properties that in the past have mostly been estimated.
利用经验价键（EVB）方法描述了一种溶液中亲核取代反应（S(N)2）的新模型。该模型包括对Mathis等人[《分子液体杂志》61, 81 (1994)]开发的共线气相EVB模型的三维推广，以及对四种不同溶剂（水、乙醇、氯仿和四氯化碳）溶质-溶剂相互作用的参数化。该模型用于计算（在这四种溶剂中）反应自由能曲线、反应和溶剂动力学、二维反应/溶剂自由能图，以及许多过去大多是估算的其他性质。
