Conformational Study of cis and trans N-formyl-N-methyl-L-glycine and N-acetyl-N-methyl-L-Glycine-N´-methylamide. An ab initio and DFT Study

R.D.ENRIZ, M.E. MORALES, H.A.BALDONI

JOURNAL OF MOLECULAR STRUCTURE THEOCHEM

Elsevier

Lugar: Amsterdam; Año: 2005 vol. 731 p. 177 - 184

0166-1280

A conformational study of cis and trans N-formyl-N-methyl-L-glycine-N0-amide and N-acetyl-N-methyl-L-glycine-N0-methylamide was carried out. Ab-initio (RHF/3-21G, RHF/6-31G(d) and DFT B3LYP/6-31G(d)) calculations were performed. The Potential Energy Surfaces (PESs) of these compounds were analysed and compared with the PES previously obtained for formylglycinamide. Only one conformation, the g form, was obtained from DFT calculations for the trans isomers. Two conformations (3 and d) were obtained for the cis isomers of these compounds.cis and trans N-formyl-N-methyl-L-glycine-N0-amide and N-acetyl-N-methyl-L-glycine-N0-methylamide was carried out. Ab-initio (RHF/3-21G, RHF/6-31G(d) and DFT B3LYP/6-31G(d)) calculations were performed. The Potential Energy Surfaces (PESs) of these compounds were analysed and compared with the PES previously obtained for formylglycinamide. Only one conformation, the g form, was obtained from DFT calculations for the trans isomers. Two conformations (3 and d) were obtained for the cis isomers of these compounds.s) of these compounds were analysed and compared with the PES previously obtained for formylglycinamide. Only one conformation, the g form, was obtained from DFT calculations for the trans isomers. Two conformations (3 and d) were obtained for the cis isomers of these compounds.g form, was obtained from DFT calculations for the trans isomers. Two conformations (3 and d) were obtained for the cis isomers of these compounds.cis isomers of these compounds.