Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/45104
DC FieldValueLanguage
dc.contributor.authorFiuza, Sónia M.-
dc.contributor.authorAmado, Ana M.-
dc.contributor.authorSantos, Hélio F. Dos-
dc.contributor.authorMarques, Maria P. M.-
dc.contributor.authorCarvalho, Luis A. E. Batista de-
dc.date.accessioned2017-12-15T17:57:04Z-
dc.date.available2017-12-15T17:57:04Z-
dc.date.issued2010-
dc.identifier10.1039/c0cp00957a-
dc.identifier.urihttp://hdl.handle.net/10316/45104-
dc.description.abstractA conformational and vibrational analysis of cis-diamminedichloropalladium(ii) (cDDPd) is reported. Several theoretical methods (from Hartree-Fock to Møller-Plesset and Density Functional Theory) combined with different all-electron basis-sets are evaluated, in view of determining the best suited strategy for accurately representing this molecule. This choice is based on the best compromise between accuracy and computational requirements. Different scaling models were tested for obtaining the best scaling schemes of the vibrational modes to be used in this type of inorganic systems. The structural parameters and vibrational results predicted by the calculations are compared with the corresponding experimental data, namely X-ray structure and vibrational spectra. Finally, a complete assignment of the cDDPd vibrational spectra is presented.por
dc.language.isoengpor
dc.rightsopenAccesspor
dc.subjectAntineoplastic Agentspor
dc.subjectCoordination Complexespor
dc.subjectModels, Molecularpor
dc.subjectQuantum Theorypor
dc.subjectMolecular Conformationpor
dc.subjectVibrationpor
dc.titleConformational and vibrational study of cis-diamminedichloropalladium(ii)por
dc.typearticle-
degois.publication.firstPage14309por
degois.publication.issue42por
degois.publication.titlePhysical Chemistry Chemical Physicspor
dc.peerreviewedyespor
dc.identifier.doi10.1039/c0cp00957apor
degois.publication.volume12por
item.languageiso639-1en-
item.grantfulltextopen-
item.fulltextCom Texto completo-
crisitem.author.deptFaculdade de Ciências e Tecnologia, Universidade de Coimbra-
crisitem.author.parentdeptUniversidade de Coimbra-
crisitem.author.researchunitMolecular Physical-Chemistry-
crisitem.author.orcid0000-0002-8391-0055-
Appears in Collections:FCTUC Ciências da Vida - Artigos em Revistas Internacionais
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