Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/45156
Title: Ab initio conformational study of caffeic acid
Authors: VanBesien, E. 
Marques, M. P. M. 
Keywords: Caffeic acid; Ab initio calculations; Conformational analysis
Issue Date: 2003
Citation: Journal of Molecular Structure: THEOCHEM. 625:1-3 (2003) 265-275
Serial title, monograph or event: Journal of Molecular Structure: THEOCHEM
Volume: 625
Issue: 1-3
Abstract: A complete conformational analysis of caffeic acid, a phenolic derivative with well known antioxidant properties, was carried out by ab initio calculations, at the density funtional theory (DFT) level. Fourteen different conformers were obtained, the most stable ones being planar, as the conformational preferences of this molecule were found to be mainly determined by the stabilising effect of [pi]-electron delocalisation. Harmonic vibrational frequencies, as well as potential energy profiles for rotation around several bonds within the molecule, were also calculated.
URI: http://hdl.handle.net/10316/45156
DOI: 10.1016/S0166-1280(03)00026-5
Rights: openAccess
Appears in Collections:FCTUC Ciências da Vida - Artigos em Revistas Internacionais

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