A comprehensive topological analysis on a new bromine-chalcone with potential nonlinear optical properties

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dc.creatorPaula, Renata Layse Gonçalves de
dc.creatorDuarte, Vitor Santos
dc.creatorFernandes, Fernanda de Sousa
dc.creatorVaz, Wesley Fonseca
dc.creatorRibeiro, Ítalo Nuta
dc.creatorOsorio, Francisco Aparecido Pinto
dc.creatorValverde, Clodoaldo
dc.creatorOliveira, Guilherme R.
dc.creatorNapolitano, Hamilton Barbosa
dc.date.accessioned2023-12-13T12:39:34Z
dc.date.available2023-12-13T12:39:34Z
dc.date.issued2019
dc.description.abstractThe application of organic crystals on nonlinear optical (NLO) materials has been increasing in recent years, and compounds like chalcones are interesting due to their significant third-order nonlinear properties. Hereof, we describe the synthesis, molecular structure, supramolecular arrangement, and theoretical calculations for a bromine-chalcone 3-(4-bromophenyl)-1-[3-(2-oxo-2-phenylethoxy)phenyl]-propenone (BC), which crystallized into noncentrosymmetric space group Pc. Also, a comprehensive topological analysis performed by QTAIM highlights the observed halogen bonds on solid state. In addition, the thermal stability was studied in temperatures smaller than 800 °C showing BC crystal as potential optical devices at temperatures up to 250 °C. Finally, the NLO properties indicate a photonic application based on strong third-order nonlinear response.
dc.identifier.citationPAULA, Renata Layse G. de et al. A comprehensive topological analysis on a new bromine-chalcone with potential nonlinear optical properties. Journal of Physical Chemistry A, Washington, v. 123, n. 40, p. 8632−8643, 2019. DOI: 10.1021/acs.jpca.9b06066. Disponível em: https://pubs.acs.org/doi/10.1021/acs.jpca.9b06066. Acesso em: 14 set. 2023.
dc.identifier.doi10.1021/acs.jpca.9b06066
dc.identifier.issn1089-5639
dc.identifier.issne- 1520-5215
dc.identifier.urihttps://pubs.acs.org/doi/10.1021/acs.jpca.9b06066
dc.language.isoeng
dc.publisher.countryEstados unidos
dc.publisher.departmentInstituto de Física - IF (RMG)
dc.rightsAcesso Restrito
dc.titleA comprehensive topological analysis on a new bromine-chalcone with potential nonlinear optical properties
dc.typeArtigo

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