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

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

JOURNAL OF MOLECULAR STRUCTURE THEOCHEM

Esevier

Lugar: Amsterdam; Año: 2005 vol. 731 p. 177 - 185

0166-1280

A conformational study of cis and trans N-formyl-N-methyl-L-glycine-N´-amide and N-acetyl-N-methyl-L-glycine-N´-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 gamma form, was obtained from DFT calculations for the trans isomers. Two conformations (epsilon and delta) were obtained for the cis isomers of these compounds. © 2005 Elsevier B.V. All rights reserved.