Ab initio conformational study of caffeic acid

Bibliographic Details
Main Author: VanBesien, E.
Publication Date: 2003
Other Authors: Marques, M. P. M.
Format: Article
Language: eng
Source: Repositórios Científicos de Acesso Aberto de Portugal (RCAAP)
Download full: https://hdl.handle.net/10316/45156
https://doi.org/10.1016/S0166-1280(03)00026-5
Summary: 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.
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spelling Ab initio conformational study of caffeic acidCaffeic acidAb initio calculationsConformational analysisA 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.http://www.sciencedirect.com/science/article/B6TGT-485XKBT-1/1/4810698c8fb05c4b7002fb1111592b3c2003info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleaplication/PDFhttps://hdl.handle.net/10316/45156https://hdl.handle.net/10316/45156https://doi.org/10.1016/S0166-1280(03)00026-5engJournal of Molecular Structure: THEOCHEM. 625:1-3 (2003) 265-275VanBesien, E.Marques, M. P. M.info:eu-repo/semantics/openAccessreponame:Repositórios Científicos de Acesso Aberto de Portugal (RCAAP)instname:FCCN, serviços digitais da FCT – Fundação para a Ciência e a Tecnologiainstacron:RCAAP2021-09-24T10:08:01Zoai:estudogeral.uc.pt:10316/45156Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireinfo@rcaap.ptopendoar:https://opendoar.ac.uk/repository/71602025-05-29T05:15:33.433674Repositórios Científicos de Acesso Aberto de Portugal (RCAAP) - FCCN, serviços digitais da FCT – Fundação para a Ciência e a Tecnologiafalse
dc.title.none.fl_str_mv Ab initio conformational study of caffeic acid
title Ab initio conformational study of caffeic acid
spellingShingle Ab initio conformational study of caffeic acid
VanBesien, E.
Caffeic acid
Ab initio calculations
Conformational analysis
title_short Ab initio conformational study of caffeic acid
title_full Ab initio conformational study of caffeic acid
title_fullStr Ab initio conformational study of caffeic acid
title_full_unstemmed Ab initio conformational study of caffeic acid
title_sort Ab initio conformational study of caffeic acid
author VanBesien, E.
author_facet VanBesien, E.
Marques, M. P. M.
author_role author
author2 Marques, M. P. M.
author2_role author
dc.contributor.author.fl_str_mv VanBesien, E.
Marques, M. P. M.
dc.subject.por.fl_str_mv Caffeic acid
Ab initio calculations
Conformational analysis
topic Caffeic acid
Ab initio calculations
Conformational analysis
description 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.
publishDate 2003
dc.date.none.fl_str_mv 2003
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv https://hdl.handle.net/10316/45156
https://hdl.handle.net/10316/45156
https://doi.org/10.1016/S0166-1280(03)00026-5
url https://hdl.handle.net/10316/45156
https://doi.org/10.1016/S0166-1280(03)00026-5
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv Journal of Molecular Structure: THEOCHEM. 625:1-3 (2003) 265-275
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv aplication/PDF
dc.source.none.fl_str_mv reponame:Repositórios Científicos de Acesso Aberto de Portugal (RCAAP)
instname:FCCN, serviços digitais da FCT – Fundação para a Ciência e a Tecnologia
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instname_str FCCN, serviços digitais da FCT – Fundação para a Ciência e a Tecnologia
instacron_str RCAAP
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reponame_str Repositórios Científicos de Acesso Aberto de Portugal (RCAAP)
collection Repositórios Científicos de Acesso Aberto de Portugal (RCAAP)
repository.name.fl_str_mv Repositórios Científicos de Acesso Aberto de Portugal (RCAAP) - FCCN, serviços digitais da FCT – Fundação para a Ciência e a Tecnologia
repository.mail.fl_str_mv info@rcaap.pt
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