title: Theoretical study of methyl group transfer assisted by proton transfer reaction in the N-acylated imidates.
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.
authors.affiliation: Laboratoire de Physico Chimie Théorique et de Chimie Informatique, Faculté de Chimie, USTHB, BP N 32 Al-Alia, Alger, Algeria.
authors.forename: Rezika
authors.initials: R
authors.lastname: Larabi
authors.forename: Soraya
authors.initials: S
authors.lastname: Abtouche
authors.forename: Meziane
authors.initials: M
authors.lastname: Brahimi