A THEORETICAL STUDY ON THE TWO REACTIONS OF CH3OH WITH NH(3Σ-) AND NH2(2B1)-Reference-Cited by-同舟云学术

A THEORETICAL STUDY ON THE TWO REACTIONS OF CH3OH WITH NH(3Σ-) AND NH2(2B1)

Published:2011-10 Issue:05 Volume:10 Page:679-690
ISSN:0219-6336
Container-title:Journal of Theoretical and Computational Chemistry
language:en
Short-container-title:J. Theor. Comput. Chem.

Author:

PAN YARU¹,WANG RONGSHUN²

Affiliation:

1. Tonghua Teacher College, Yucai Road 950, Tonghua, Jilin 134002, P. R. China

2. Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Renmin Road 5268, Changchun, Jilin 130024, P. R. China

Abstract

The CH 3 OH with NH (3Σ-) and NH 2(2 B 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 NH 3 with CH 2 OH are major.

Publisher

World Scientific Pub Co Pte Lt

Subject

Computational Theory and Mathematics,Physical and Theoretical Chemistry,Computer Science Applications

Link

https://www.worldscientific.com/doi/pdf/10.1142/S0219633611006724

Reference22 articles.

1. Gas phase reactions of C1–C4alcohols with the OH radical: A quantum mechanical approach

2. Theoretical study on the kinetics for OH reactions with CH3OH and C2H5OH

3. Kinetic studies on reactions of NCO(X 2Πi) with alcohol molecules

4. Theoretical Study of the Kinetics of the Hydrogen Abstraction from Methanol. 3. Reaction of Methanol with Hydrogen Atom, Methyl, and Hydroxyl Radicals

5. Rate coefficients and production of vibrationally excited HCl from the reactions of chlorine atoms with methanol, ethanol, acetaldehyde and formaldehyde

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