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

ChemPhysChem ◽  
2020 ◽  
Vol 21 (16) ◽  
pp. 1797-1804
Author(s):  
Giovanny Carvalho Santos ◽  
Juan Carlos Roldao ◽  
Junqing Shi ◽  
Begoña Milián‐Medina ◽  
Luiz Carlos Silva‐Filho ◽  
...  
Keyword(s):  
Organic Dyes ◽  
Td Dft

Suitability of Ag-agar gel for the micro-extraction of organic dyes on different substrates: the case study of wool, silk, printed cotton and a panel painting mock-up

2014 ◽  
Vol 45 (11-12) ◽  
pp. 1133-1139 ◽  
Author(s):  
Elena Platania ◽  
John R. Lombardi ◽  
Marco Leona ◽  
Nobuko Shibayama ◽  
Cristiana Lofrumento ◽  
...  
Keyword(s):  
Organic Dyes ◽  
Agar Gel ◽  
Panel Painting

The effect of D–[De–π–A]n (n = 1, 2, 3) type dyes on the overall performance of DSSCs: a theoretical investigation

2017 ◽  
Vol 5 (30) ◽  
pp. 7510-7520 ◽  
Author(s):  
Ling-Jun He ◽  
Wei Wei ◽  
Jie Chen ◽  
Ran Jia ◽  
Jian Wang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Organic Dyes ◽  
Time Dependent ◽  
Functional Theory ◽  
Td Dft ◽  
Overall Performance

A series of D–[De–π–A]n (n = 1, 2, 3) organic dyes have been theoretically investigated by means of density functional theory (DFT) and time-dependent DFT (TD-DFT) approaches.

Finding the optimal exchange–correlation functional to describe the excited state properties of push–pull organic dyes designed for thermally activated delayed fluorescence

2020 ◽  
Vol 22 (28) ◽  
pp. 16387-16399 ◽  
Author(s):  
Tom Cardeynaels ◽  
Simon Paredis ◽  
Jasper Deckers ◽  
Sonny Brebels ◽  
Dirk Vanderzande ◽  
...  
Keyword(s):  
Excited State ◽  
Dft Calculations ◽  
Organic Dyes ◽  
Delayed Fluorescence ◽  
Thermally Activated Delayed Fluorescence ◽  
Exchange Correlation ◽  
Thermally Activated ◽  
Td Dft ◽  
Donor Acceptor

In view of designing organic dyes for TADF, TD-DFT calculations are performed on 10 prototypical donor-acceptor compounds and are benchmarked against riCC2 calculations, demonstrating that modified range-separated hybrids perform best.

Unravelling the solvent polarity effect on the excited state intramolecular proton transfer mechanism of the 1- and 2-salicylideneanthrylamine. A TD-DFT case study

2019 ◽  
Vol 21 (2) ◽  
pp. 915-928 ◽  
Author(s):  
Wilver A. Muriel ◽  
Rodrigo Morales-Cueto ◽  
William Rodríguez-Córdoba
Keyword(s):  
Excited State ◽  
Proton Transfer ◽  
Solvent Polarity ◽  
Intramolecular Proton Transfer ◽  
Transfer Mechanism ◽  
Polarity Effect ◽  
Td Dft

TD-DFT has been used to investigate the relaxation pathways of 1- and 2-salicylideneanthrylamine in different solvent environments.

Absorption spectra of recently synthesised organic dyes: A TD-DFT study

2010 ◽  
Vol 110 (12) ◽  
pp. 2121-2129 ◽  
Author(s):  
Denis Jacquemin ◽  
Julien Preat ◽  
Eric A. Perpète ◽  
Carlo Adamo
Keyword(s):  
Absorption Spectra ◽  
Organic Dyes ◽  
Dft Study ◽  
Td Dft

scholarly journals Quantum Chemical Investigation on D-π-A Based Phenothiazine Organic Chromophores with Spacer and Electron Acceptor Effect for DSSCs

2021 ◽  
Author(s):  
Anbarasan Ponnusamy Munusamy ◽  
Arunkumar Ammasi ◽  
Shanavas Shajahan ◽  
Tansir Ahamad
Keyword(s):  
Electron Acceptor ◽  
Density Functional ◽  
Organic Dyes ◽  
Dye Sensitized Solar Cells ◽  
Functional Theory ◽  
Organic Chromophores ◽  
Efficient Performance ◽  
The Density Functional Theory ◽  
Td Dft ◽  
Sensitized Solar Cells

Abstract In this work, the newly designed phenothiazine based organic dye (PT-BTBA, PT-EBTBA and PT-EBTEBA) derivatives were screened and investigated for dye-sensitized solar cells (DSSCs) application. The literature dye of SB covers the electron-donor (D) in phenothiazine and cyanoacrylic acid in electron-acceptor (A) based on D-A structure. In order to improving the π-conjugation and acceptor effects on the SB dye were investigated. The effect of D-π-A designed dyes on the optical absorption spectra and photovoltaic (PV) parameters were implemented by the density functional theory (DFT) and time‐dependent DFT (TD-DFT) calculations. Also, the hybrid functionals were initially evaluated to establish an accurate methodology for calculating the first-singlet absorption peak of SB dye. Consequently, TD-CAM-B3LYP functional and 6-311++G(d,p) theory were well match with the literature data. According to this result, phenothiazine-4-((7-ethynylbenzo[c][1,2,5]thiadiazol-4-yl)ethynyl)benzoic acid (PT-EBTEBA) dye has the strong group for more red-shifted and successfully electron inject into TiO2 surface. It is expected to provide some theoretical guidance on designing photosensitive with new metal-free organic dyes for use in DSSCs yielding highly efficient performance.

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