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- W1606702978 abstract "The ω cis-trans isomers, backbone conformers (α-L, e-L and γ-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." @default.
- W1606702978 created "2016-06-24" @default.
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- W1606702978 date "2006-07-01" @default.
- W1606702978 modified "2023-09-23" @default.
- W1606702978 title "AB INITIO AND DFT SEARCH FOR CONFORMATIONAL TRANSITION STATES OF N-FORMYL-L-PROLINAMIDE" @default.
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