Ab initio and DFT Search for conformational Transistion States of N-formyl-L-prolinamide

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

Journal of the Argentine Chemical Society

Lugar: Buenos Aires; Año: 2006 vol. 94 p. 49 - 65

0365-0375

Abstract The ù cis-trans isomers, backbone conformers (á-L, å-L and ã-L) and syn-anty ring puckered structures of formyl L-prolinamide were studied at the RHF/3-21G, RHF/6-31G(d) and RB3LYP/6-31G(d) level of theory. In addition single point calculations using a more accurate and extended basis set (aug-cc-PVDZ) were carried out. The barrier heights for cis-trans isomerization fell in the range of 19.58 to 24.6 Kcal/mol and those for the interconversion between backbone conformations were in the range of 0.61-5.56 Kcal/mol. The barrier heights for syn-anty ring puckering were found within 1.79 to 7.46 Kcal/mol at the aug-cc-pVDZ//RHF/3-21G level of theory. puckered structures of formyl L-prolinamide were studied at the RHF/3-21G, RHF/6-31G(d) and RB3LYP/6-31G(d) level of theory. In addition single point calculations using a more accurate and extended basis set (aug-cc-PVDZ) were carried out. The barrier heights for cis-trans isomerization fell in the range of 19.58 to 24.6 Kcal/mol and those for the interconversion between backbone conformations were in the range of 0.61-5.56 Kcal/mol. The barrier heights for syn-anty ring puckering were found within 1.79 to 7.46 Kcal/mol at the aug-cc-pVDZ//RHF/3-21G level of theory. ù cis-trans isomers, backbone conformers (á-L, å-L and ã-L) and syn-anty ring puckered structures of formyl L-prolinamide were studied at the RHF/3-21G, RHF/6-31G(d) and RB3LYP/6-31G(d) level of theory. In addition single point calculations using a more accurate and extended basis set (aug-cc-PVDZ) were carried out. The barrier heights for cis-trans isomerization fell in the range of 19.58 to 24.6 Kcal/mol and those for the interconversion between backbone conformations were in the range of 0.61-5.56 Kcal/mol. The barrier heights for syn-anty ring puckering were found within 1.79 to 7.46 Kcal/mol at the aug-cc-pVDZ//RHF/3-21G level of theory.