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dc.contributor.CRUESPUniversidade Estadual de Campinaspt_BR
dc.typeArtigo de periódicopt_BR
dc.titleSome electronic properties of saturated and unsaturated cubane oligomers using DFT-based calculationspt_BR
dc.contributor.authorKonstantinova, Ept_BR
dc.contributor.authorCamilo, Apt_BR
dc.contributor.authorBarone, PMVBpt_BR
dc.contributor.authorDantas, SOpt_BR
dc.contributor.authorGalvao, DSpt_BR
unicamp.author.emailkonst@fisica.ufjf.brpt_BR
unicamp.authorKonstantinova, Elena Barone, Paulo M. V. B. Dantas, Socrates O. Univ Fed Juiz de Fora, Dept Fis, BR-36036330 Juiz de Fora, MG, Brazilpt_BR
unicamp.authorCamilo, Alexandre, Jr. Univ Estadual Ponta Grossa, Dept Fis, BR-84010330 Ponta Grossa, PR, Brazilpt_BR
unicamp.authorGalvao, Douglas S. Univ Estadual Campinas, Inst Fis, BR-13081970 Campinas, SP, Brazilpt_BR
dc.subjectCubanept_BR
dc.subjectCubatrienept_BR
dc.subjectOligomerspt_BR
dc.subjectDFFpt_BR
dc.subjectElectronic propertiespt_BR
dc.subject.wosDensity-functional Theorypt_BR
dc.subject.wosPhenylcubanespt_BR
dc.subject.wosTetrahedranept_BR
dc.subject.wosChemistrypt_BR
dc.subject.wosSystempt_BR
dc.subject.wosCubenept_BR
dc.description.abstractCubanes and cubane-based molecular structures attract considerable interest as structural units which represent a new class of materials with remarkable properties. These structures are potentially useful for a variety of industrial applications and, for this reason, deserve detailed study. One of the options is to use cubane-based structures to synthesize a new class of conducting polymers with small energy band gap. In the present work we use the DFT-based methods to perform geometrical optimization and obtain some electronic properties for cubane, cubatriene, saturated and unsaturated oligomers containing different number of cubane and cubatriene building units. Our results indicate that the energy difference between the lowest unoccupied molecular orbital (LUMO) and the highest occupied molecular orbital (HOMO) manifests a small decrease with the growing units number for saturated or unsaturated oligomers. This energy difference is strongly dependent on the presence of hydrogen atoms and is greater for unsaturated structures. (C) 2008 Elsevier B.V. All rights reserved.pt
dc.relation.ispartofJournal Of Molecular Structure-theochempt_BR
dc.relation.ispartofabbreviationTheochem-J. Mol. Struct.pt_BR
dc.publisher.cityAmsterdampt_BR
dc.publisher.countryHolandapt_BR
dc.publisherElsevier Science Bvpt_BR
dc.date.issued2008pt_BR
dc.date.monthofcirculation42309pt_BR
dc.identifier.citationJournal Of Molecular Structure-theochem. Elsevier Science Bv, v. 868, n. 41699, n. 37, n. 41, 2008.pt_BR
dc.language.isoenpt_BR
dc.description.volume868pt_BR
dc.description.issuenumber41699pt_BR
dc.description.initialpage37pt_BR
dc.description.lastpage41pt_BR
dc.rightsfechadopt_BR
dc.rights.licensehttp://www.elsevier.com/about/open-access/open-access-policies/article-posting-policypt_BR
dc.sourceWeb of Sciencept_BR
dc.identifier.issn0166-1280pt_BR
dc.identifier.wosidWOS:000260803500006pt_BR
dc.identifier.doi10.1016/j.theochem.2008.07.034pt_BR
dc.description.sponsorshipCoordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)pt_BR
dc.description.sponsorshipConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)pt_BR
dc.description.sponsorshipFAP-EMIGpt_BR
dc.description.sponsorshipFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)pt_BR
dc.description.sponsorshipInstituto do Milenio de Nanotecnologia/ MCT (Brazil)pt_BR
dc.description.sponsorship1Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)pt_BR
dc.description.sponsorship1Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)pt_BR
dc.description.sponsorship1Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)pt_BR
dc.date.available2014-11-19T08:41:00Z
dc.date.available2015-11-26T17:04:26Z-
dc.date.accessioned2014-11-19T08:41:00Z
dc.date.accessioned2015-11-26T17:04:26Z-
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dc.description.provenanceMade available in DSpace on 2015-11-26T17:04:26Z (GMT). No. of bitstreams: 2 WOS000260803500006.pdf: 270789 bytes, checksum: 1286e2c876e7f8514bb499d65a688a55 (MD5) WOS000260803500006.pdf.txt: 23365 bytes, checksum: 554be3c3abadb418081817a5db233c29 (MD5) Previous issue date: 2008en
dc.identifier.urihttp://www.repositorio.unicamp.br/jspui/handle/REPOSIP/71897pt_BR
dc.identifier.urihttp://www.repositorio.unicamp.br/handle/REPOSIP/71897
dc.identifier.urihttp://repositorio.unicamp.br/jspui/handle/REPOSIP/71897-
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