Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/10714
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dc.contributor.authorPais, A. A. C. C.-
dc.contributor.authorSousa, A.-
dc.contributor.authorEusébio, M. E.-
dc.contributor.authorRedinha, J. S.-
dc.date.accessioned2009-07-17T07:57:48Z-
dc.date.available2009-07-17T07:57:48Z-
dc.date.issued2001-08-31-
dc.identifier.citationPhysical Chemistry Chemical Physics. 3 (2001) 4001-4009en_US
dc.identifier.issn1463-9076-
dc.identifier.urihttp://hdl.handle.net/10316/10714-
dc.description.abstractIn this work we conduct a systematic ab initio study of the solvation of small alkane, monoalcohol and diol molecules, in polar solvents with different properties. A choice of basis set suitable for the type of compounds under study is presented. The various components of the solvent–solute interaction and the cavitation energy are treated individually and their variation with chain length and introduction of hydroxy groups assessed. The use of solute molecules in which controlled changes are imposed allows for an estimation of the relative contributions, thus eliminating accidental error cancellation.en_US
dc.description.sponsorshipFundacão para a Ciência e Tecnologia SAPIENS POCTI/35415/QUI/2000en_US
dc.language.isoengen_US
dc.publisherRoyal Society of Chemistryen_US
dc.rightsopenAccesseng
dc.titleSolvation of alkane and alcohol molecules. Energy contributionsen_US
dc.typearticleen_US
dc.identifier.doi10.1039/b104981j-
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.researchunitCoimbra Chemistry Center-
crisitem.author.orcid0000-0002-6725-6460-
crisitem.author.orcid0000-0002-5515-7721-
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais
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