Dynamic structure of organic compounds in solution according to NMR data and quantum mechanical calculations: I. Soman
- 作者: Ganina T.A.1, Chertkov V.A.1
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隶属关系:
- Faculty of Chemistry
- 期: 卷 52, 编号 4 (2016)
- 页面: 489-498
- 栏目: Review
- URL: https://journals.rcsi.science/1070-4280/article/view/214046
- DOI: https://doi.org/10.1134/S1070428016040023
- ID: 214046
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详细
Dynamic structure of Soman diastereoisomers has been studied with the goal of obtaining accurate information to simulate molecular mechanisms of its action on living systems. The potential energy surface for internal rotation about the single P–O and O–C bonds has been constructed in terms of the Møller–Plesset second-order perturbation theory using 6-311G(d,p) basis set. The relative contributions of different conformers have been estimated by solving the vibrational problem according to the large-amplitude vibration model. The conformational dependences of the 4JCF and 3JCP coupling constants for the S,S and S,R diastereoisomers of Soman have been calculated at the FPT DFT B3LYP/6-311++G(2df,2p) level of theory. The calculated vibrationally averaged coupling constants have been compared with the available experimental data to determine the structure of the most toxic Soman stereoisomer.
作者简介
T. Ganina
Faculty of Chemistry
Email: chertkov@org.chem.msu.ru
俄罗斯联邦, Leninskie gory 1, Moscow, 119991
V. Chertkov
Faculty of Chemistry
编辑信件的主要联系方式.
Email: chertkov@org.chem.msu.ru
俄罗斯联邦, Leninskie gory 1, Moscow, 119991
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