Ab initio conformational study of caffeic acid

被引：44

作者：

VanBesien, E

Marques, MPM ^{[1
]}

机构：

[1] Univ Coimbra, Unidade I&D Quim Fis Mol, P-3000 Coimbra, Portugal

[2] Univ Coimbra, Fac Ciencias & Tecnol, Dep Bioquim, P-3000 Coimbra, Portugal

[3] Katholieke Univ Leuven, Dep Chem, B-3001 Heverlee, Belgium

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2003年 / 625卷

关键词：

caffeic acid; ab initio calculations; conformational analysis;

D O I：

10.1016/S0166-1280(03)00026-5

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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. (C) 2003 Elsevier Science B.V. All rights reserved.

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页码：265 / 275

页数：11

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