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• W2022382097 abstract "The origin of conformational preference in alpha-cyano-alpha-fluorophenylacetic acid (CFPA) methyl ester that is a model system of alpha-cyano-alpha-fluoro-p-tolylacetic acid (CFTA) esters was theoretically investigated by means of DFT and MP2 calculations. Two stable conformations having the C-F bond syn and anti to the C=O bond, respectively, were obtained for CFPA methyl ester. A small energy difference (0.9 kcal mol-1 at the MP2(fc)/6-31++G(d,p)) was found between the two conformations. From the molecular orbital analysis based on the Natural Bond Orbital analysis and supported by calculations using the Orbital Deletion Procedure technique, we found that sigma-(sigma*+pi*)(C=O) and sigma-sigma*(Ph) and pi(Ph)-sigma* hyperconjugations are the main factors responsible for the conformational preference. The role of the fluorine atom on the stereogenic center was also clarified." @default.
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• W2022382097 date "2007-09-20" @default.
• W2022382097 modified "2023-10-16" @default.
• W2022382097 title "Ab Initio Molecular Orbitals Study of the Conformational Preference in α-Cyano-α-fluorophenylacetic Acid Ester" @default.
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• W2022382097 doi "https://doi.org/10.1021/jo071112c" @default.
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