Modeling hydrogen bonding interactions in alpha-substituted cinnamic acid ester derivatives by semiempirical quantum chemical calculations

Körtvélyesi, Tamás and Pálinkó, István (2000) Modeling hydrogen bonding interactions in alpha-substituted cinnamic acid ester derivatives by semiempirical quantum chemical calculations. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 531 (1-3). pp. 99-103. ISSN 0166-1280

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Abstract

Intermolecular hydrogen bonding interactions in stereoisomeric or-substituted cinnamic acid methyl esters and their methoxy substituted derivatives were studied by model calculations at the semiempirical quantum chemical level of theory, Intermolecular hydrogen bonds of C-H . . .O types were found to be general. In this type of interaction the carbon may be part of either aromatic ring, the olefinic bond, the methyl carbon of the methyl ester or the methyl carbon of the methoxy group, The hydrogen bond acceptor may be the carbonyl oxygen or the oxygen in the methoxy substituent, Modeling helped in determining probable hydrogen bonding sites and their positions and provided with approximate geometric parameters (bond lengths and angles).

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