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Four-Coordinate Monoboron Complexes with 8-Hydroxyquinolin-5-Sulfonate: Synthesis, Crystal Structures, Theoretical Studies, and Luminescence Properties

dc.rights.licensehttp://creativecommons.org/licenses/by/4.0 - Atribuciónes_MX
dc.rights.licensehttp://creativecommons.org/licenses/by/4.0 - Atribuciónes_MX
dc.contributor.authorHERBERT HOPFL BACHNERes_MX
dc.coverage.spatialMEX - Méxicoes_MX
dc.coverage.spatialMEX - Méxicoes_MX
dc.date2022
dc.date2022
dc.date.accessioned2023-01-13T17:48:04Z
dc.date.available2023-01-13T17:48:04Z
dc.identifier.issn2073-4352
dc.identifier.urihttp://riaa.uaem.mx/handle/20.500.12055/3103
dc.description8-Hydroxyquinolin-5-sulfonic acid (8HQSA) was combined with 3-pyridineboronic acid (3PBA) or 4-pyridineboronic acid (4PBA) to give two zwitterionic monoboron complexes in crystalline form. The compounds were characterized by elemental analysis, single-crystal X-ray diffraction studies, and IR, 1H NMR, UV-Visible, and luminescence spectroscopy. The analyses revealed compounds with boron atoms adopting tetrahedral geometry. In the solid state, the molecular components are linked by charge-assisted (B)(O−H⋯−O(S) and N+−H⋯O(S) hydrogen bonds aside from C−H⋯O contacts and π⋯π interactions, as shown by Hirshfeld surface analyses and 2D fingerprint plots. The luminescence properties were characterized in terms of the emission behavior in solution and the solid state, showing emission in the bluish-green region in solution and large positive solvatofluorochromism, caused by intramolecular charge transfer. According to TD-DFT calculations at the M06-2X/6-31G(d) level of theory simulating an ethanol solvent environment, the emission properties are originated from π-π * and n-π * HOMO-LUMO transitions.es_MX
dc.languageeng - Ingléses_MX
dc.languageeng - Ingléses_MX
dc.publisherMDPIes_MX
dc.publisherMDPIes_MX
dc.relation.ispartofCrystalses_MX
dc.relation.ispartofCrystalses_MX
dc.relation.ispartofseries6es_MX
dc.relation.ispartofseries6es_MX
dc.relation.haspart12es_MX
dc.relation.haspart12es_MX
dc.relation.urihttps://www.mdpi.com/2073-4352/12/6/783es_MX
dc.rightsopenAccess - Acceso Abiertoes_MX
dc.rightsopenAccess - Acceso Abiertoes_MX
dc.subject2 - BIOLOGÍA Y QUÍMICAes_MX
dc.subject.classificationboron compounds, crystal structure, intermolecular interactions, theoretical calculations, photophysical propertieses_MX
dc.subject.other23 - QUÍMICAes_MX
dc.titleFour-Coordinate Monoboron Complexes with 8-Hydroxyquinolin-5-Sulfonate: Synthesis, Crystal Structures, Theoretical Studies, and Luminescence Propertieses_MX
dc.typearticle - Artículoes_MX
dc.typearticle - Artículoes_MX
uaem.unidadCentro de Investigaciones Químicas (CIQ) - Instituto de Investigación en Ciencias Básicas y Aplicadas (IICBA) - Centro de Investigaciones Químicas (CIQ) - Instituto de Investigación en Ciencias Básicas y Aplicadas (IICBA)es_MX
uaem.unidadCentro de Investigaciones Químicas (CIQ) - Instituto de Investigación en Ciencias Básicas y Aplicadas (IICBA) - Centro de Investigaciones Químicas (CIQ) - Instituto de Investigación en Ciencias Básicas y Aplicadas (IICBA)es_MX
dc.type.publicationpublishedVersiones_MX
dc.type.publicationpublishedVersiones_MX
dc.audienceresearchers - Investigadoreses_MX
dc.audienceresearchers - Investigadoreses_MX


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