Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/17767
DC FieldValueLanguage
dc.contributor.authorGalembeck, Sérgio E.-
dc.contributor.authorFausto, Rui-
dc.date.accessioned2011-11-30T11:40:49Z-
dc.date.available2011-11-30T11:40:49Z-
dc.date.issued1995-02-20-
dc.identifier.urihttp://hdl.handle.net/10316/17767-
dc.description.abstractThis article presents the results of ab initio SCF-MO calculations on both the electronic structure and vibrational spectra of the cyclopropenyl cation (C3H3+) and its fluoroderivatives, C3H2F+, C3HF2+ and C3F3+. A very simple and unambiguous criterion for choosing the combination of diffuse and polarization functions which, together with the 6311G basis set, best describes the electron distribution in these ions is presented. The electronic structures of the cations are analysed in detail; particular emphasis is given to the analysis of the electronic effects due to successive hydrogen-by-fluorine replacements. The results of vibrational normal mode analysis carried out for all hydrogen-deuterium isotopomers of the studied ions are presented and compared with the available experimental data. The theoretical results are used both to review some band assignments previously proposed for the fluorosubstituted molecules and to give a stronger theoretical foundation to the general interpretation of the vibrational spectra of these compoundspor
dc.language.isoengpor
dc.publisherElsevierpor
dc.rightsopenAccesspor
dc.titleAn electronic and vibrational study of the cyclopropenyl ion and its fluoroderivativespor
dc.typearticlepor
degois.publication.firstPage105por
degois.publication.lastPage126por
degois.publication.titleJournal of Molecular Structure: THEOCHEMpor
dc.peerreviewedYespor
dc.identifier.doi10.1016/0166-1280(94)03906-2-
degois.publication.volume332por
uc.controloAutoridadeSim-
item.grantfulltextopen-
item.languageiso639-1en-
item.fulltextCom Texto completo-
crisitem.author.deptFaculdade de Ciências e Tecnologia, Universidade de Coimbra-
crisitem.author.parentdeptUniversidade de Coimbra-
crisitem.author.researchunitCoimbra Chemistry Center-
crisitem.author.orcid0000-0002-8264-6854-
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais
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