Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/17761
DC FieldValueLanguage
dc.contributor.authorFausto, R.-
dc.contributor.authorMatos-Beja, A.-
dc.contributor.authorPaixão, J.A.-
dc.date.accessioned2011-11-30T10:46:12Z-
dc.date.available2011-11-30T10:46:12Z-
dc.date.issued1997-12-01-
dc.identifier.urihttp://hdl.handle.net/10316/17761-
dc.description.abstractA concerted X-ray and ab initio SCF-MO study of the structure and charge density of p-methoxybenzoic acid (anisic acid) is reported. An extensive X-ray data set (7401 reflections) was measured on a single crystal using Mo Kα radiation and the structure refined with 2121 unique reflections, leading to a final R(F)-factor of 0.047 calculated for reflections with I>2σ. The molecular geometry of crystalline anisic acid, where the molecules dimerize via a moderately strong CO–H⋯O hydrogen bond, is compared with that of the isolated molecule, resulting from SCF-MO ab initio calculations. A topological analysis of the molecular charge density was performed using Bader's method to gain insight into the dominant intra- and intermolecular interactions in this compound. In particular, the effects of the substituents on the observed distortions of the benzene ring were investigated as well as the internal rotation of the methyl group.por
dc.language.isoengpor
dc.publisherElsevierpor
dc.rightsopenAccesspor
dc.titleMolecular structure and charge density analysis of p-methoxybenzoic acid (anisic acid)por
dc.typearticlepor
degois.publication.firstPage207por
degois.publication.lastPage218por
degois.publication.titleJournal of Molecular Structurepor
dc.peerreviewedYespor
dc.identifier.doi10.1016/S0022-2860(97)00187-7-
degois.publication.volume435por
uc.controloAutoridadeSim-
item.fulltextCom Texto completo-
item.languageiso639-1en-
item.grantfulltextopen-
crisitem.author.deptFaculdade de Ciências e Tecnologia, Universidade de Coimbra-
crisitem.author.deptFaculdade de Ciências e Tecnologia, Universidade de Coimbra-
crisitem.author.parentdeptUniversidade de Coimbra-
crisitem.author.parentdeptUniversidade de Coimbra-
crisitem.author.researchunitCoimbra Chemistry Center-
crisitem.author.researchunitCenter for Physics, University of Coimbra-
crisitem.author.orcid0000-0002-8264-6854-
crisitem.author.orcid0000-0003-4634-7395-
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais
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