Theoretical study on the mechanism of the reaction of Li2O with CH4

被引：3

作者：

Qin, S ^{[1
]}

Hu, CW ^{[1
]}

Su, ZS ^{[1
]}

机构：

[1] Sichuan Univ, Coll Chem, Minist Educ, Key Lab Green Chem & Technol, Chengdu 610064, Peoples R China

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2005年 / 719卷 / 1-3期

基金：

中国国家自然科学基金;

关键词：

B3LYP; Li2O; CH4;

D O I：

10.1016/j.theochem.2004.12.038

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：

B3LYP/6-311 + + G(3df,3pd) and CCSD(T)/6-311 + + G(2d,2p) calculations show that the reaction of Li2O with CH4 can proceed by two distinct reaction channels, that is, channel A: Li2O + CH4 -> CH3Li + LiOH, and channel B: Li2O + CH4 -> CH3OH + Li-2((1)Sigma(+)). The former is predicted to be endothermic by about 111.1 kJ/mol with an energy barrier of 157.4 kJ/mol, and the latter endothermic by about 219.1 kJ/mol with an energy barrier of 322.3 kJ/mol. With the relatively lower energy required, the formation of CH3Li would be more feasible comparing to the formation of methanol with a rather higher energy barrier. (c) 2005 Elsevier B.V. All rights reserved.

引用

页码：201 / 206

页数：6