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dc.contributor.authordos Santos, Giovanny Carvalho [UNESP]
dc.contributor.authorRoldao, Juan Carlos
dc.contributor.authorShi, Junqing
dc.contributor.authorMilián-Medina, Begoña
dc.contributor.authorda Silva-Filho, Luiz Carlos [UNESP]
dc.contributor.authorGierschner, Johannes
dc.description.abstractA 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.en
dc.subjectabsorption spectra
dc.subjectdensity functional theory
dc.subjectdual emission
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-Diphenylquinolinesen
dc.contributor.institutionUniversidade Estadual Paulista (Unesp)
dc.contributor.institutionCiudad Universitaria de Cantoblanco
dc.contributor.institutionNorthwestern Polytechnical University Dongda Town
dc.contributor.institutionUniversity of Valencia
dc.description.affiliationLaboratory of Organic Synthesis and Processes (LOSP) São Paulo State University (UNESP) Department of Chemistry School of Sciences
dc.description.affiliationIMDEA Nanociencia Ciudad Universitaria de Cantoblanco, C/ Faraday 9
dc.description.affiliationXi'an Institute of Flexible Electronics Northwestern Polytechnical University Dongda Town, Dongxiang Street 1
dc.description.affiliationDepartment for Physical Chemistry Faculty of Chemistry University of Valencia, Avenida Dr. Moliner 50
dc.description.affiliationUnespLaboratory of Organic Synthesis and Processes (LOSP) São Paulo State University (UNESP) Department of Chemistry School of Sciences
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