Analysis of two novel 1-4 quinolinone structures with bromine and nitrobenzyl ligands

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dc.creatorMichelini, Lidiane Jorge
dc.creatorVaz, Wesley Fonseca
dc.creatorD´Oliveira, Giulio Demetrius Creazzo
dc.creatorNoda Pérez, Caridad
dc.creatorNapolitano, Hamilton Barbosa
dc.date.accessioned2023-08-22T14:31:31Z
dc.date.available2023-08-22T14:31:31Z
dc.date.issued2019
dc.description.abstractThe scientific community has shown particular interest in the study of quinolinones - a class of bicyclic organic compounds. An example of these compounds are the 4-quinolinones, considered to be very useful building blocks, since they can adapt their molecular structures with different ligands for applications in various fields such as pharmacy, medicine, physics and engineering. The compounds (E)-3-(benzylidene)-2-(3-nitrophenyl)-2,3-dihydro-1-(phenylsulfonyl)-quinolin-4-(1H)-one (NFQ) and (E)-3-(benzylidene)-2-(4-bromophenyl)-2,3-dihydro-1-(phenylsulfonyl) quinolin-4-(1H)-one (BFQ) were synthesized and characterized by infrared spectroscopy, 1H and 13C NMR, and melting point. NFQ crystallized in the orthorhombic Pbca space group while BFQ appears in the monoclinic P21/n space group. X-ray diffraction was used to evaluate their crystallographic structures, and Hirshfeld surface evaluates the intermolecular interactions, supramolecular arrangement and packaging. Theoretical vibrational assignments and calculated electronic properties also demonstrate acceptable agreement between experimental and theoretical results.pt_BR
dc.identifier.citationMICHELINI, Lidiane J. et al. Analysis of two novel 1-4 quinolinone structures with bromine and nitrobenzyl ligands. Journal of Molecular Modeling, [s. l.], v. 25, p. 55-67, 2019. DOI: 10.1007/s00894-019-3937-3. Disponível em: https://link.springer.com/article/10.1007/s00894-019-3937-3. Acesso em: 17 ago. 2023.pt_BR
dc.identifier.doi10.1007/s00894-019-3937-3
dc.identifier.issne- 0948-5023
dc.identifier.issn1610-2940
dc.identifier.urihttps://link.springer.com/article/10.1007/s00894-019-3937-3
dc.language.isoengpt_BR
dc.publisher.countryAlemanhapt_BR
dc.publisher.departmentInstituto de Química - IQ (RMG)pt_BR
dc.rightsAcesso Restritopt_BR
dc.subjectDFTpt_BR
dc.subjectX-ray diffractionpt_BR
dc.subjectHirshfeld surfacept_BR
dc.subjectQuinolinonept_BR
dc.titleAnalysis of two novel 1-4 quinolinone structures with bromine and nitrobenzyl ligandspt_BR
dc.typeArtigopt_BR

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