Combined Spectroscopic and TD-DFT Analysis to Elucidate Substituent and Acidochromic Effects in Organic Dyes: A Case Study on Amino- versus Nitro-Substituted 2,4-Diphenylquinolines

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Autor(es): dc.contributorUniversidade Estadual Paulista (Unesp)-
Autor(es): dc.contributorCiudad Universitaria de Cantoblanco-
Autor(es): dc.contributorNorthwestern Polytechnical University Dongda Town-
Autor(es): dc.contributorUniversity of Valencia-
Autor(es): dc.creatordos Santos, Giovanny Carvalho [UNESP]-
Autor(es): dc.creatorRoldao, Juan Carlos-
Autor(es): dc.creatorShi, Junqing-
Autor(es): dc.creatorMilián-Medina, Begoña-
Autor(es): dc.creatorda Silva-Filho, Luiz Carlos [UNESP]-
Autor(es): dc.creatorGierschner, Johannes-
Data de aceite: dc.date.accessioned2022-02-22T00:26:44Z-
Data de disponibilização: dc.date.available2022-02-22T00:26:44Z-
Data de envio: dc.date.issued2020-12-11-
Data de envio: dc.date.issued2020-12-11-
Data de envio: dc.date.issued2019-12-31-
Fonte completa do material: dc.identifierhttp://dx.doi.org/10.1002/cphc.202000452-
Fonte completa do material: dc.identifierhttp://hdl.handle.net/11449/199203-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/11449/199203-
Descrição: dc.descriptionA combined spectroscopic and TD-DFT case study was performed, to identify a robust method to calculate the complex near UV/Vis absorption spectra of various amino- vs. nitro-substituted 2,4-diphenylquinolines, which vary strongly under neutral and successively acidic conditions. For this, different DFT functionals were tested for geometry optimization and the TD part to calculate the neutral and different protonated species in a fast screening approach, i. e. using single point calculations in an implicit solvent. Offset-corrected M06HF, hitherto only applied to polymers, was identified as a suitable method to reproduce the absorption spectra in a reasonable fashion for all different substitution pattern and all different protonated species at different pH values; moreover, the method properly predicts the energetic ordering of low-lying n-π* and ππ* transitions, which is decisive for the non-/emissive nature of the different compounds. In all, this might provide a valuable tool for computer-aided design of related classes of compounds.-
Descrição: dc.descriptionLaboratory of Organic Synthesis and Processes (LOSP) São Paulo State University (UNESP) Department of Chemistry School of Sciences-
Descrição: dc.descriptionIMDEA Nanociencia Ciudad Universitaria de Cantoblanco, C/ Faraday 9-
Descrição: dc.descriptionXi'an Institute of Flexible Electronics Northwestern Polytechnical University Dongda Town, Dongxiang Street 1-
Descrição: dc.descriptionDepartment for Physical Chemistry Faculty of Chemistry University of Valencia, Avenida Dr. Moliner 50-
Descrição: dc.descriptionLaboratory of Organic Synthesis and Processes (LOSP) São Paulo State University (UNESP) Department of Chemistry School of Sciences-
Idioma: dc.languageen-
Relação: dc.relationChemPhysChem-
???dc.source???: dc.sourceScopus-
Palavras-chave: dc.subjectabsorption spectra-
Palavras-chave: dc.subjectacidochromism-
Palavras-chave: dc.subjectdensity functional theory-
Palavras-chave: dc.subjectdual emission-
Palavras-chave: dc.subjectfluorescence-
Palavras-chave: dc.subjectquinolines-
Título: dc.titleCombined Spectroscopic and TD-DFT Analysis to Elucidate Substituent and Acidochromic Effects in Organic Dyes: A Case Study on Amino- versus Nitro-Substituted 2,4-Diphenylquinolines-
Tipo de arquivo: dc.typelivro digital-
Aparece nas coleções:Repositório Institucional - Unesp

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