Please use this identifier to cite or link to this item:
https://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: | https://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 |
Files in This Item:
| File | Description | Size | Format | |
|---|---|---|---|---|
| Theo_03_625.pdf | 449.88 kB | Adobe PDF | View/Open |
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.