Quantum chemical study of C-H bond activation in methane molecule by AuIII aqua chloride complexes

被引：10
作者：
Pichugina, D. A.
Shestakov, A. F.
Kuz'menko, N. E.
机构：
[1] Russian Acad Sci, Inst Problems Chem Phys, Chernogolovka 142432, Moscow Region, Russia
[2] Moscow MV Lomonosov State Univ, Dept Chem, Moscow 119992, Russia
来源：
RUSSIAN CHEMICAL BULLETIN | 2006年 / 55卷 / 02期
基金：
俄罗斯基础研究基金会;
关键词：
gold complexes; methane; methane activation; quantum chemical calculations;
D O I：
10.1007/s11172-006-0237-8
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The mechanism of the reactions of methane with the gold(III) complexes [AuClx(H2O)(4-x)](3-x) (x = 2, 3, or 4) was studied by the DFT/PBE method with the SBK basis set. High activation barriers obtained for the reactions of [AuCl4]- and [Au(H2O)Cl-3] with methane suggest these reactions cannot proceed under mild conditions. The reaction of the [Au(H2O)(2)Cl-2](+) complex with methane has a rather low energy barrier and proceeds through the formation of an intermediate complex.
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页码：195 / 206
页数：12
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