Computational study of the reaction of dimethyl carbonate with methyl amine

被引：13

作者：

Samuilov, Alexander Y. ^{[1
]}

Balabanova, Faina B. ^{[1
]}

Samuilov, Yakov D. ^{[1
]}

机构：

[1] Kazan Natl Res Technol Univ, Republic Tatarstan, Russia

来源：

COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2014年 / 1049卷

关键词：

Dimethyl carbonate; Methyl amine; wB97XD; M06; Hydrogen bonds; THERMAL TRANSFORMATIONS; DENSITY FUNCTIONALS; PHENYL ISOCYANATE; METHANOL; CHEMISTRY; UREA;

D O I：

10.1016/j.comptc.2014.09.010

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A detailed study on mechanism of the reaction between dimethyl carbonate and methyl amine have been investigated theoretically. Thermodynamics parameters have been described at wB97XD/6-311++G(df,p), M06/6-311++G(df,p) and PBE1PBE/6-311++G(df,p) levels. The calculations show that the presence of hydrogen-bonded methyl amine dimer or hydrogen-bonded complexes of methyl amine with methanol can noticeably reduce the energy barrier. These complexes possess higher electron-donor properties than free alcohol molecules thus increasing the activity of complexes in the reaction with dimethyl carbonate. All conversions occur through cyclic late transition states. (C) 2014 Elsevier B.V. All rights reserved.

引用

页码：7 / 12

页数：6

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