1.
J Mol Model
; 20(6): 2302, 2014 Jun.
Article
in English
| MEDLINE
| ID: mdl-24878805
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.