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J Phys Chem A. 2007 Nov 15;111(45):11683-700. doi: 10.1021/jp073974n. Epub 2007 Oct 19.
2
Ab initio molecular orbital and density functional studies on the solvolysis of sarin and O,S-dimethyl methylphosphonothiolate, a VX-like compound.关于沙林和一种类VX化合物O,S-二甲基甲基硫代磷酸酯溶剂解的从头算分子轨道和密度泛函研究。
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模型亲核试剂对神经毒剂的水解作用：一项计算研究

Hydrolysis of nerve agents by model nucleophiles: a computational study.

作者信息

Beck Jeremy M, Hadad Christopher M

机构信息

Department of Chemistry, The Ohio State University, 100 W. 18th Avenue, Columbus, OH 43210, USA.

出版信息

Chem Biol Interact. 2008 Sep 25;175(1-3):200-3. doi: 10.1016/j.cbi.2008.04.026. Epub 2008 May 2.

DOI:10.1016/j.cbi.2008.04.026
PMID:18538754
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC2572228/
Abstract

Density functional theory calculations were employed to study the reaction of five nerve agents with model nucleophiles, including EtX(-) and EtXH (X=O, S, Se) for serine, cysteine and selenocysteine, respectively. Calculations at the B3LYP/6-311++G(2d,p) level of theory predict an exothermic reaction between ethoxide and all of the nerve agents studied. As compared to EtO(-) as a nucleophile, these reactions become approximately 30 kcal/mol more endothermic for EtS(-), and by approximately 40 kcal/mol for EtSe(-). The equivalent reactions with the neutral nucleophiles (EtXH) were more endothermic. The effect of solvation on the reaction thermochemistry was determined using a polarizable continuum model simulating the dielectric constant of chloroform. While there was a large exothermic shift for reactions involving charged nucleophiles with solvation modeling, the corresponding shift was minimal for the reaction with neutral nucleophiles.

摘要

采用密度泛函理论计算方法研究了五种神经毒剂与模型亲核试剂的反应，其中EtX(-)和EtXH（X分别为O、S、Se）分别作为丝氨酸、半胱氨酸和硒代半胱氨酸的模型亲核试剂。在B3LYP/6-311++G(2d,p)理论水平下的计算预测，乙醇盐与所有研究的神经毒剂之间会发生放热反应。与作为亲核试剂的EtO(-)相比，这些反应对于EtS(-)来说吸热增加约30千卡/摩尔，对于EtSe(-)来说吸热增加约40千卡/摩尔。与中性亲核试剂（EtXH）的等效反应吸热更多。使用模拟氯仿介电常数的极化连续介质模型确定了溶剂化对反应热化学的影响。虽然在溶剂化建模中，涉及带电亲核试剂的反应有很大的放热位移，但与中性亲核试剂反应的相应位移最小。