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Anales de la Asociación Química Argentina

Print version ISSN 0365-0375

Abstract

ENRIZ, R. D.; MORALES, M. E.; BALDONI, H. A.  and  FREILE, M. L.. Ab initio and DFT search for conformational transition states of n-formyl-l-prolinamide. An. Asoc. Quím. Argent. [online]. 2006, vol.94, n.1-3, pp. 49-65. ISSN 0365-0375.

The w cis-trans isomers, backbone conformers (a-L, e-L y g-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.

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