Conformations of stereoisomer furyl- and/or phenyl-substituted propenoic acid methyl esters—a computational study

Pálinkó, István (2005) Conformations of stereoisomer furyl- and/or phenyl-substituted propenoic acid methyl esters—a computational study. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 715 (1-3). pp. 143-149. ISSN 0166-1280

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Abstract

A computational search was performed for the conformers of stereoisomer 2,3-furyl- and/or phenyl-substituted propenoic acid methyl esters. The conformers of the isolated esters were identified with the PM3 semiempirical quantum chemical method. Large number of conformers were found filling the conformational space unevenly and in a highly symmetric way. Applying the s-cis and the s-trans descriptors for the furyl group(s) no clear-cut conformational preference was found for most of the molecules.

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