کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5418731 | 1506968 | 2007 | 11 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Quantum mechanical calculations on the reaction of ethoxide anion with O,S-dimethyl methylphosphonothiolate
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
Density functional and correlated ab initio molecular orbital calculations have been carried out in an effort to understand the reaction of ethoxide with O,S-dimethyl methylphosphonothiolate, a model compound for the potent chemical warfare agent VX. The results clearly indicate that ethoxide will preferentially attack opposite the more apicophilic methoxide ligand but that ensuing pseudorotations of the initial trigonal bipyramidal intermediate will lead to both P-O and P-S bond cleavage processes. However, the P-O cleavage pathway is found to be reversible and slightly endothermic while the P-S cleavage pathway is irreversible and highly exothermic. Under equilibrating conditions, the reaction will therefore lead to exclusive formation of the P-S bond cleavage products, making ethoxide a potentially useful nucleophile for the detoxification of VX.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 811, Issues 1â3, 1 June 2007, Pages 281-291
Journal: Journal of Molecular Structure: THEOCHEM - Volume 811, Issues 1â3, 1 June 2007, Pages 281-291
نویسندگان
Jessica L. Menke, Eric V. Patterson,