Role of Complexation between Monomethylamine and Triplet Nitromethane Molecules in the Hydrogen Transfer Reaction

被引：3

作者：

Ovsyannikov, D. V. ^{[1
]}

Zelentsov, S. V. ^{[1
]}

机构：

[1] Nizhnii Novgorod State Univ, Nizhnii Novgorod 603950, Russia

来源：

HIGH ENERGY CHEMISTRY | 2019年 / 53卷 / 02期

关键词：

nitro compounds; triplet state; hydrogen transfer; theory of atoms in molecules; nitromethane; methylamine; PHOTOREDUCTION; ABSTRACTION; PHOTOLYSIS;

D O I：

10.1134/S0018143919020139

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：

The mechanism of photochemical hydrogen atom transfer from an amine to a triplet nitro compound has been studied using monomethylamine and triplet nitromethane as an example. Two variants of the reaction have been considered: the transfer of hydrogen from the amino group and from the methyl group. The simulation has been carried out by quantum chemistry methods using the B2PLYP/cc-pVDZ functional. Complexation in pre- and postreaction complexes has been shown in terms of the theory of atoms in molecules. The profiles of potential energy surface of the reactions have been constructed. It has been concluded that the reaction of hydrogen transfer from the methyl group is energetically more favorable. It has been established that a strong hydrogen-bonded complex is formed during the reaction.

引用

页码：103 / 107

页数：5

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