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Thermal, spectroscopic and DFT studies of solid benzamide

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dc.contributor.authorPerpetuo, Glauco Lini
dc.contributor.authorGálico, Diogo Alves
dc.contributor.authorGuerra, Renan Barrach
dc.contributor.authorMoreira, Ralph
dc.contributor.authorChierice, Gilberto Orivaldo
dc.contributor.authorBannach, Gilbert [UNESP]
dc.contributor.institutionUniversidade Estadual Paulista (Unesp)
dc.date.accessioned2016-03-02T13:03:40Z
dc.date.available2016-03-02T13:03:40Z
dc.date.issued2014
dc.description.abstractThermogravimetry (TG), differential thermal analysis (DTA), differential scanning calorimetry (DSC), Fourier transform infrared spectroscopy (FTIR), and DFT theoretical calculations were used to study benzamide. The TG-DTA and DSC curves provided information concerning the melting point, evaporation and thermal stability of the compound. Using the FTIR technique it was possible to confirm the evaporation of the compound with no degradation. Density functional theory (DFT) at the 6-311++G (3df, 3dp) level, provided information regarding the energies involved in HOMO-LUMO transitions and the chemical stability of the compound.en
dc.description.affiliationUniversidade Estadual Paulista Júlio de Mesquita Filho, Departamento de Química, Faculdade de Ciências de Bauru, Bauru, Av. Eng. Luiz Edmundo Carrijo Coube, 14-01, Centro, CEP 17033-360, SP, Brasil
dc.description.affiliationUnespUniversidade Estadual Paulista Júlio de Mesquita Filho, Departamento de Química, Faculdade de Ciências de Bauru, Bauru, Av. Eng. Luiz Edmundo Carrijo Coube, 14-01, Centro, CEP 17033-360, SP, Brasil
dc.format.extent05-10
dc.identifierhttp://www.bjta.iiatbr.org/ojs-2.4.3/index.php/bjta/article/view/23
dc.identifier.citationBrazilian Journal of Thermal Analysis, v. 3, n. 1-2, p. 5-10, 2014.
dc.identifier.issn2316-9842
dc.identifier.lattes9182997345456363
dc.identifier.urihttp://hdl.handle.net/11449/135643
dc.language.isoeng
dc.relation.ispartofBrazilian Journal of Thermal Analysis
dc.rights.accessRightsAcesso restrito
dc.sourceCurrículo Lattes
dc.subjectBenzamideen
dc.subjectEvaporationen
dc.subjectFTIRen
dc.subjectTG-DTAen
dc.subjectDSCen
dc.titleThermal, spectroscopic and DFT studies of solid benzamideen
dc.typeArtigo
dspace.entity.typePublication
unesp.author.orcid0000-0002-8790-5069[6]
unesp.campusUniversidade Estadual Paulista (UNESP), Faculdade de Ciências, Baurupt
unesp.departmentQuímica - FCpt

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Bauru - FC - Faculdade de Ciências