A computational study of the water-catalyzed formation of NH2CH2OH

被引：30

作者：

Courmier, D

Gardebien, F

Minot, C

St-Amant, A

机构：

[1] Univ Ottawa, Dept Chem, Ottawa, ON K1N 6N5, Canada

[2] Univ Paris 06, CNRS, UMR 7616, Chim Theor Lab, F-75252 Paris, France

来源：

CHEMICAL PHYSICS LETTERS | 2005年 / 405卷 / 4-6期

基金：

加拿大自然科学与工程研究理事会;

关键词：

D O I：

10.1016/j.cplett.2004.12.121

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 reaction of formaldehyde with ammonia to generate NH2CH2OH, an amino acid precursor, is studied at the CCSD(T)/631]+G**//B3LYP/6-311+G** and CCSD(T)/6-311+G**//MP2/6-311+G** levels. The addition of one, two, and three water molecules is studied. Regardless. the reaction mechanism always consists of a nucleophilic attack of the carbon by the lone pair oil the nitrogen accompanied by the simultaneous transfer of a proton to the formaldehyde oxygen. With water present, this proton transfer occurs via a chain of proton transfers. For one, and then two, water molecules, the activation energy is lowered. Addition of a third water molecule does not lower it further. (c) 2005 Elsevier B.V. All rights reserved.

引用

页码：357 / 363

页数：7

共 22 条

[1] Evolution of interstellar ices [J].