A comparative structural analysis of arylsulfonamide chalcones with potential as a biofuel additive

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dc.creatorVieira, Diego Freire
dc.creatorBorges, Igor Dalarmelino
dc.creatorAguiar, Antônio Sérgio Nakao de
dc.creatorDuarte, Vitor Santos
dc.creatorD´Oliveira, Giulio Demetrius Creazzo
dc.creatorVaz, Wesley Fonseca
dc.creatorCosta, Rogério Ferreira da
dc.creatorNoda Pérez, Caridad
dc.creatorNapolitano, Hamilton Barbosa
dc.date.accessioned2023-08-21T14:37:06Z
dc.date.available2023-08-21T14:37:06Z
dc.date.issued2023
dc.description.abstractBiodiesel has a significant added value compared to petrodiesel regarding a series of improved properties such as biodegradability and reduction of most regulated exhaust emissions. However, some challenges associated with biodiesel include physicochemical improvements in oxidative stability, which can be addressed by antioxidants. In this aspect, chalcone derivatives are simple chemical scaffolds with industrial applications that can be boosted by the insertion of a sulfonamide group. An extensive structure characterization was carried out for arylsulfonamide chalcone N-(2-(3–4-methoxyphenyl-propanoyl)-phenyl)-benzenesulfonamide and its isomer, to describe their supramolecular arrangements and conformational changes. Solid state arrangements were described by XRD and stabilized by C–H⋯O and π⋯π stacking interactions. Theoretical calculations were carried out by DFT using the M06-2X/6-311++G(d,p) level of theory to identify the reactive sites of arylsulfonamide chalcones and their molecular electrostatic potential maps. The fundamental factors were correlated to antioxidant molecules and commercial additives found in the literature. The analysis carried out in this work will be a gateway to confirm the relationship between the structure of arylsulfonamide chalcones and their additive properties as biofuels.pt_BR
dc.identifier.citationVIEIRA, Diego F. et al. A comparative structural analysis of arylsulfonamide chalcones with potential as a biofuel additive. Journal of Molecular Structure, Amsterdam, v. 1276, e134736, 2023. DOI: 10.1016/j.molstruc.2022.134736. Disponível em: https://www.sciencedirect.com/science/article/abs/pii/S002228602202381X?via%3Dihub. Acesso em: 17 ago. 2023.pt_BR
dc.identifier.doi10.1016/j.molstruc.2022.134736
dc.identifier.issne- 1872-8014
dc.identifier.issn0022-2860
dc.identifier.urihttps://www.sciencedirect.com/science/article/abs/pii/S002228602202381X?via%3Dihub
dc.language.isoengpt_BR
dc.publisher.countryHolandapt_BR
dc.publisher.departmentInstituto de Química - IQ (RMG)pt_BR
dc.rightsAcesso Restritopt_BR
dc.titleA comparative structural analysis of arylsulfonamide chalcones with potential as a biofuel additivept_BR
dc.typeArtigopt_BR

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