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摘要
The CH3OH with NH((3)Sigma(-)) and NH2(B-2(1)) reactions are key processes in methanol combustion. Optimized geometries and frequencies have been computed at UMP2 and UB3lYP levels. Energy values are improved using UQCISD(T), G3MP2, and BMC-CCSD methods using UMP2/6-311+G(d,p) optimized structures. For the two reactions, hydrogen abstraction and S(N)2 substitution mechanisms have been investigated. Due to high barriers, the S(N)2 substitution pathways play negligible roles. Methyl hydrogen abstraction channels are preferred to that of hydroxyl hydrogen, and the final products of NH3 with CH2OH are major.
- 出版日期2011-10
- 单位通化师范学院; 东北师范大学
