Details

Autor(en) / Beteiligte

• Larabi, Rezika
• Abtouche, Soraya
• Brahimi, Meziane

Titel

Theoretical study of methyl group transfer assisted by proton transfer reaction in the N-acylated imidates

Ist Teil von

• Journal of molecular modeling, 2014-06, Vol.20 (6), p.2302-2302, Article 2302

Ort / Verlag

Berlin/Heidelberg: Springer Berlin Heidelberg

Erscheinungsjahr

2014

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• 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.