Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/18088
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dc.contributor.authorFausto, R.-
dc.contributor.authorCarvalho, L. A. E. Batista de-
dc.contributor.authorTeixeira-Dias, J. J. C.-
dc.contributor.authorRamos, M. N.-
dc.date.accessioned2012-01-03T11:27:56Z-
dc.date.available2012-01-03T11:27:56Z-
dc.date.issued1989-
dc.identifier.urihttp://hdl.handle.net/10316/18088-
dc.description.abstractAb initio SCF-MO calculations have been carried out for formic, thioformic and dithioformic acids using the 6-31G* basis set. Fully optimized geometries, atomic charges, relative stabilities and harmonic force fields for s-cis and s-trans conformers of these molecules have been determined and the effects of oxygen-by-sulphur substitution analysed. A realistic description of the molecular charge distribution can be reached by introducing a quantum-mechanical correction to the Mulliken atomic charges, derived from the 'charge'-'charge flux'-'overlap' (CCFO) model. Unlike reported theoretical results, the present ab initio calculations yield relative stabilities of the thioformic acid conformers in agreement with experiment [s-cis (thiol) > s-trans(thio1) > s-cis(thione) > s-trans(thione)]. The success of these ab initio calculations should be partially ascribed to the inclusion of polarization functions on all non-hydrogen atoms.por
dc.language.isoengpor
dc.publisherRoyal Society of Chemistrypor
dc.rightsopenAccesspor
dc.titles-cis and s-trans Conformers of Formic, Thioformic andpor
dc.typearticlepor
degois.publication.firstPage1945por
degois.publication.lastPage1962por
degois.publication.titleJ. Chem. Soc., Furuduy Trans. 2,por
dc.peerreviewedYespor
dc.identifier.doi10.1039/F29898501945-
degois.publication.volume85por
uc.controloAutoridadeSim-
item.fulltextCom Texto completo-
item.languageiso639-1en-
item.grantfulltextopen-
crisitem.author.deptFaculty of Sciences and Technology-
crisitem.author.deptFaculty of Sciences and Technology-
crisitem.author.parentdeptUniversity of Coimbra-
crisitem.author.parentdeptUniversity of Coimbra-
crisitem.author.researchunitCQC - Coimbra Chemistry Centre-
crisitem.author.researchunitQFM-UC – Molecular Physical-Chemistry R&D Unit-
crisitem.author.parentresearchunitFaculty of Sciences and Technology-
crisitem.author.orcid0000-0002-8264-6854-
crisitem.author.orcid0000-0002-8059-8537-
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais
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