| Full text | |
| Author(s): |
dos Santos, Giovanny Carvalho
[1, 2]
;
Roldao, Juan Carlos
[2]
;
Shi, Junqing
[2, 3]
;
Milian-Medina, Begona
[4]
;
da Silva-Filho, Luiz Carlos
[1]
;
Gierschner, Johannes
[2]
Total Authors: 6
|
| Affiliation: | [1] Sao Paulo State Univ UNESP, Lab Organ Synth & Proc LOSP, Dept Chem, Sch Sci, BR-17033360 Bauru, SP - Brazil
[2] IMDEA Nanociencia, Ciudad Univ Cantoblanco, C Faraday 9, Madrid 28049 - Spain
[3] Northwestern Polytech Univ, Xian Inst Flexible Elect, Dongxiang St 1, Xian 710072, Shaanxi - Peoples R China
[4] Univ Valencia, Fac Chem, Dept Phys Chem, Ave Dr Moliner 50, Burjassot 46100, Valencia - Spain
Total Affiliations: 4
|
| Document type: | Journal article |
| Source: | ChemPhysChem; v. 21, n. 16 JUL 2020. |
| Web of Science Citations: | 0 |
| Abstract | |
A 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-pi{*} and pi pi{*} 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. (AU) | |
| FAPESP's process: | 18/14506-7 - Study about the one-pot synthesis and application as organic dyes of quinolone and anthrazoline derivatives |
| Grantee: | Luiz Carlos da Silva Filho |
| Support Opportunities: | Regular Research Grants |
| FAPESP's process: | 18/10112-4 - "Studies on the synthesis and photochemical and photophysical characterization of quinoline derivatives with donor-Pi-acceptor structure for use as sensitizing dyes of organic electronic devices" |
| Grantee: | Giovanny Carvalho dos Santos |
| Support Opportunities: | Scholarships abroad - Research Internship - Doctorate |
| FAPESP's process: | 15/00615-0 - Studies on the synthesis and photochemical and photophysical characterization of quinoline derivatives with donor-p-acceptor structure for use as sensitizing dyes in organic electronic devices |
| Grantee: | Giovanny Carvalho dos Santos |
| Support Opportunities: | Scholarships in Brazil - Doctorate |