Authors: Haqghu, M.; Irani, M.; Gholami, M. R.

Source: Progress in Reaction Kinetics and Mechanism, Volume 32, Number 1, 2007 , pp. 29-50(22)

Publisher: Science Reviews 2000 Ltd

Abstract:

The kinetics and mechanism of the reactions of hydroxylamine and aminoxide anion with methyl iodide were studied with ab initio calculations, Monte-Carlo and QM/MM simulations in gas and aqueous phases. Geometrical parameters and charge calculations show that these reactions proceed through the S_N2 (bimolecular nucleophilic displacement) mechanism only. The solvent effects on these reactions were studied by inserting water molecules in reaction media, Onsager model, Monte-Carlo and QM/MM simulations. Activation parameters indicate the expected variation in activation energy and rate coefficient in aqueous phase in comparison to the gas phase. The shift of potential energy barrier through the reactants or products for the studied reactions in the gas phase is in the opposite direction in comparison to the aqueous phase.

Keywords: ab initio; Monte-Carlo; SN2 reaction; Onsager model; QM/MM

Document Type: Research article

DOI: http://dx.doi.org/10.3184/146867807X227462

Affiliations: 1: Department of Chemistry, Sharif University of Technology, P.O. BOX 11365-9516, Tehran, Iran

Publication date: 2007-07-20

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• Progress in Reaction Kinetics & Mechanism is an international journal for the quarterly publication of both in-depth reviews and research articles.

  In-depth reviews are comprehensive accounts bringing together work from many sources with the aim of providing an article of lasting value that will become established as the reference source in the particular subject. Research articles, on the other hand, normally focus on a relatively new or recently developed field or technique giving a state-of-the-art account of the subject and may well refer to a narrower range of existing work. It covers the fields of kinetics and mechanisms of chemical processes in the gas phase and solution of both simple and complex systems.

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