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dc.contributor.CRUESPUNIVERSIDADE ESTADUAL DE CAMPINASpt_BR
dc.contributor.authorunicampMorgon, Nelson Henrique-
dc.typeArtigopt_BR
dc.titleHydrogen bond and the resonance effect on the formamide–water complexespt_BR
dc.contributor.authorParreira, Renato L. T.-
dc.contributor.authorCaramori, Giovanni F.-
dc.contributor.authorMorgon, Nelson H.-
dc.contributor.authorGalembeck, Sérgio E.-
dc.subjectLigação de hidrogêniopt_BR
dc.subject.otherlanguageHydrogen bondingpt_BR
dc.description.abstractThe interaction of formamide and the two transition states of its amide group rotation with one, two, or three water molecules was studied in vacuum. Great differences between the electronic structure of formamide in its most stable form and the electronic structure of the transition states were noticed. Intermolecular interactions were intense, especially in the cases where the solvent interacted with the amide and the carbonyl groups simultaneously. In the transition states, the interaction between the lone pair of nitrogen and the water molecule becomes important. With the aid of the natural bond orbitals, natural resonance theory, and electron localization function (ELF) analyses an increase in the resonance of planar formamide with the addition of successive water molecules was observed. Such observation suggests that the hydrogen bonds in the formamide–water complexes may have some covalent character. These results are also supported by the quantitative ELF analysespt_BR
dc.relation.ispartofInternational journal of quantum chemistrypt_BR
dc.publisher.cityHoboken, NJpt_BR
dc.publisher.countryEstados Unidospt_BR
dc.publisherJohn Wiley & Sonspt_BR
dc.date.issued2012-
dc.date.monthofcirculationMar.pt_BR
dc.language.isoengpt_BR
dc.description.volume112pt_BR
dc.description.issuenumber5pt_BR
dc.description.firstpage1401pt_BR
dc.description.lastpage1420pt_BR
dc.rightsFechadopt_BR
dc.sourceWOSpt_BR
dc.identifier.issn0020-7608pt_BR
dc.identifier.eissn1097-461Xpt_BR
dc.identifier.doi10.1002/qua.23124pt_BR
dc.identifier.urlhttps://onlinelibrary.wiley.com/doi/full/10.1002/qua.23124pt_BR
dc.description.sponsorshipCONSELHO NACIONAL DE DESENVOLVIMENTO CIENTÍFICO E TECNOLÓGICO - CNPQpt_BR
dc.description.sponsorshipCOORDENAÇÃO DE APERFEIÇOAMENTO DE PESSOAL DE NÍVEL SUPERIOR - CAPESpt_BR
dc.description.sponsorshipFUNDAÇÃO DE AMPARO À PESQUISA DO ESTADO DE SÃO PAULO - FAPESPpt_BR
dc.description.sponsorshipFUNDAÇÃO DE AMPARO À PESQUISA E INOVAÇÃO DO ESTADO DE SANTA CATARINA - FAPESCpt_BR
dc.description.sponsordocumentnumber481560/2010-6; 17413/2009-0; 310731/2009-7pt_BR
dc.description.sponsordocumentnumber56/07-3pt_BR
dc.description.sponsordocumentnumber2008/02677-0; 2006/06035-7pt_BR
dc.description.sponsordocumentnumber17413/2009-0pt_BR
dc.date.available2020-09-08T18:03:59Z-
dc.date.accessioned2020-09-08T18:03:59Z-
dc.description.provenanceSubmitted by Thais de Brito Barroso (tbrito@unicamp.br) on 2020-09-08T18:03:59Z No. of bitstreams: 0. Added 1 bitstream(s) on 2021-01-04T15:12:54Z : No. of bitstreams: 1 000299335900017.pdf: 957133 bytes, checksum: 28f972fae09d0e23ce332f4f9e009428 (MD5)en
dc.description.provenanceMade available in DSpace on 2020-09-08T18:03:59Z (GMT). No. of bitstreams: 0 Previous issue date: 2012en
dc.identifier.urihttp://repositorio.unicamp.br/jspui/handle/REPOSIP/348868-
dc.contributor.departmentDepartamento de Físico-Químicapt_BR
dc.contributor.unidadeInstituto de Químicapt_BR
dc.identifier.source000299335900017pt_BR
dc.creator.orcid0000-0002-8349-8179pt_BR
dc.type.formArtigopt_BR
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