Theoretical Study of Methyl Group Transfer Assisted by Proton Transfer Reaction in the N-acylated Imidates

Overview

Journal J Mol Model

Publisher Springer

Specialty Molecular Biology

Date 2014 Jun 1

PMID 24878805

Authors

Rezika Larabi

Soraya Abtouche

Meziane Brahimi

Affiliations

Soon will be listed here.

Abstract

The single methyl group transfer (MGT), double MGT and single MGT assisted by proton transfer (PT) that occurs in small biological systems N-methoxy methylene formamide and N-hydroxy methylen formamide (NMMF-NHMF) have been investigated completely in the present study using density functional theory (DFT) and Möller-Plesset perturbation (MP2) methods with a 6-31G(d) basis set. The barrier height for MGT assisted by PT is significantly lower than those of the single and double MGT. Polar solvents decrease the energy barriers.

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