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

被引：0
|
作者：
Barhoumi, A. [1 ,2 ]
El Idrissi, M. [3 ]
Bakkas, S. [2 ]
Zeroual, A. [1 ]
Tounsi, A. [4 ]
El Hajbi, A. [1 ]
机构：
[1] Chouaib Doukkali Univ, Fac Sci, Mol Modeling & Spect Res Team, POB 20, El Jadida 24000, Morocco
[2] Chouaib Doukkali Univ, Fac Sci, Lab Organ Bioorgan & Environm Chem, Dept Chem, BP 20, El Jadida 24000, Morocco
[3] Sultan Moulay Slimane Univ, Lab Chem Proc & Appl Mat, Fac Polydisciplinary, Beni Mellal, Morocco
[4] Fac Polydisciplinary BeniMellal, Res Team Appl Chem & Modeling ERCAM, Beni Mellal, Morocco
来源：
MOROCCAN JOURNAL OF CHEMISTRY | 2020年 / 8卷 / 04期
关键词：
diphenyl methyl phosphinite; diethyl trichloro-methyl phosphonate; DFT/B3LYP/6-311; G(d; p); regiosomeric; regioselectivity; CYCLOADDITION REACTIONS; DENSITY;
D O I：
暂无
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The reaction of diethyl trichloro-methyl phosphonate (Cl) 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 (Cl) have been studied. DFT calculations account for the high regioselectivity in the chlorine atom, in complete agreement with the experimental outcomes.
引用
收藏
页码：830 / 840
页数：11
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