三氯膦酸二乙酯与甲基亚磷酸二苯酯反应机理及区域选择性的DFT研究

IF 2.4 Q3 CHEMISTRY, MULTIDISCIPLINARY

Moroccan Journal of Chemistry Pub Date : 2020-07-02 DOI:10.48317/IMIST.PRSM/MORJCHEM-V8I4.20720

A. Barhoumi, M. idrissi, S. Bakkas, A. Zeroual, A. Tounsi, A. Hajbi

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引用次数: 1

摘要

在B3LYP/6-311(d,p)计算水平上，用密度函数理论对三氯膦酸二乙酯(C1)与二苯基甲基亚磷酸酯(C2)的反应进行了研究。研究了涉及化合物(C1)两个中心的区域异构体反应路径。DFT计算解释了氯原子的高区域选择性，与实验结果完全一致。

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A DFT study of the mechanism and regioselectivity of the reaction between diethyl trichloro-methyl phosphonate and diphenyl methyl phosphinite

The reaction of diethyl trichloro-methyl phosphonate (C1) with diphenyl methyl phosphinite (C2), has been scrutinized within the Density Function Theory at the B3LYP/6-311(d,p) computational level. The regiosomeric reaction paths involving the two center of compound (C1) have been studied. DFT calculations account for the high regioselectivity in the chlorine atom, in complete agreement with the experimental outcomes.

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来源期刊

Moroccan Journal of Chemistry CHEMISTRY, MULTIDISCIPLINARY-

CiteScore

3.40

自引率

9.10%

发文量