Bromine substitution effect on structure, reactivity, and linear and third-order nonlinear optical properties of 2,3-Dimethoxybenzaldehyde

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dc.creatorAguiar, Antônio Sérgio Nakao de
dc.creatorSantos, Viviane Dias dos
dc.creatorBorges, Igor Dalarmelino
dc.creatorNavarrete, Angélica
dc.creatorAguirre, Gerardo
dc.creatorValverde, Clodoaldo
dc.creatorCamargo, Ademir João
dc.creatorOliveira, Solemar Silva
dc.creatorOsorio, Francisco Aparecido Pinto
dc.creatorFonseca, Tertius Lima
dc.creatorNapolitano, Hamilton Barbosa
dc.date.accessioned2023-12-13T12:38:52Z
dc.date.available2023-12-13T12:38:52Z
dc.date.issued2022
dc.description.abstractThestructuralandelectronicpropertiesof 2,3-dimethoxybenzaldehyde(2,3-DMB),5-bromo-2,3-dimethoxyben-zaldehyde(5-BRB),and6-bromo-2,3-dimethoxybenzaldehyde(6-BRB)wereextensivelydiscussedwithemphasison linearandnonlinearopticalresponses.Theintermolecularinteractionswerecomparativelystudiedby Hirshfeldsurfaces,quantumtheoryofatomsin molecules(QTAIM),andnaturalbondorbitals(NBOs),indicatingthatbrominesubstitutiondecreasesthe H···HandC···HcontactsandincreasesH···BrandBr···Brclosed-shellinteractionson crystallinearrangements.Thefrontiermolecularorbitalsandmolecularelectrostaticpotentialmap,carriedoutat theCAM-B3LYP/6-311++G(d,p)levelof theory,showedthatthekineticstabilityoccursin the increasingorder6-BRB< 5-BRB< 2.3-DMB.Thebromineatomhas a beneficialeffecton the nonlinearthird-ordersusceptibilityof 2,3-DMB,withtheoreticalpredictionsof89.54×10−22and83.15×10−22(m/V)2for 6-BRBand5-BRB,respectively.Thesefindingswerefavorablycomparedwithavailabletheoreticalandexperimentaldataof otherorganiccrystalsthatmaybe promisingas NLOmaterials.
dc.identifier.citationAGUIAR, Antônio Sérgio Nakao et al. Bromine substitution effect on structure, reactivity, and linear and third-order nonlinear optical properties of 2,3-Dimethoxybenzaldehyde. Journal of Physical Chemistry A, Washington, v. 126, n. 43, p. 7852-7863, 2022. DOI: 10.1021/acs.jpca.2c04658. Disponível em: https://pubs.acs.org/doi/10.1021/acs.jpca.2c04658. Acesso em: 14 set. 2023.
dc.identifier.doi10.1021/acs.jpca.2c04658
dc.identifier.issn1089-5639
dc.identifier.issne- 1520-5215
dc.identifier.urihttps://pubs.acs.org/doi/10.1021/acs.jpca.2c04658
dc.language.isoeng
dc.publisher.countryEstados unidos
dc.publisher.departmentInstituto de Física - IF (RMG)
dc.rightsAcesso Restrito
dc.titleBromine substitution effect on structure, reactivity, and linear and third-order nonlinear optical properties of 2,3-Dimethoxybenzaldehyde
dc.typeArtigo

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