Effect of the π Bridge and Acceptor on Intramolecular Charge Transfer in Push-Pull Cationic Chromophores: An Ultrafast Spectroscopic and TD-DFT Computational Study

ChemPhysChem ◽  
2015 ◽  
Vol 16 (7) ◽  
pp. 1440-1450 ◽  
Author(s):  
Benedetta Carlotti ◽  
Enrico Benassi ◽  
Vincenzo Barone ◽  
Giuseppe Consiglio ◽  
Fausto Elisei ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Intramolecular Charge Transfer ◽  
Computational Study ◽  
Td Dft

scholarly journals Experimental and theoretical study on solvent and substituent effects on the intramolecular charge transfer in 3-[(4-substituted)phenylamino]isobenzofuran-1(3H)-ones

2018 ◽  
Vol 83 (2) ◽  
pp. 139-155 ◽  
Author(s):  
Nevena Prlainovic ◽  
Milica Rancic ◽  
Ivana Stojiljkovic ◽  
Jasmina Nikolic ◽  
Sasa Drmanic ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Density Functional ◽  
Energy Gap ◽  
Intramolecular Charge Transfer ◽  
Substituent Effects ◽  
Dft Method ◽  
Electronic Excitations ◽  
Functional Theory ◽  
Td Dft

The substituent and solvent effects on solvatochromism in 3-[(4-substituted) phenylamino]isobenzofuran-1(3H)-ones were studied using experimental and theoretical methodologies. The effect of specific and non-specific solvent?solute interactions on the shifts of UV?Vis absorption maxima were evaluated using the Kamlet?Taft and Catal?n solvent parameter sets. The experimental results were studied by density functional theory (DT) and time-dependent density functional theory (TD-DFT). The HOMO/LUMO energies (EHOMO/ELUMO) and energy gap (Egap) values, as well as the mechanism of electronic excitations and the changes in the electron density distribution in both ground and excited states of the investigated molecules were studied by calculation in the gas phase. The electronic excitations were calculated by the TD-DFT method in the solvent methanol. It was found that both substituents and solvents influence the degree of ?-electron conjugation of the synthesized molecules and affect the intramolecular charge transfer character.

Computational study on intermolecular charge transfer complex of 2,2′-bipyridine with picric acid: TD-DFT, NBO and QTAIM analysis

2019 ◽  
Vol 6 (7) ◽  
pp. 075104 ◽  
Author(s):  
Samia Amirat ◽  
Fatiha Madi ◽  
Mohamed Bououdina ◽  
Abdelhak Gheid ◽  
Amal Zaboub ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Charge Transfer Complex ◽  
Computational Study ◽  
Picric Acid ◽  
Qtaim Analysis ◽  
Intermolecular Charge Transfer ◽  
Td Dft

scholarly journals Photoactuated Properties of Acetylene-Congeners Non-Metallic Dyes and Molecular Design for Solar Cells

Materials ◽  
2018 ◽  
Vol 11 (10) ◽  
pp. 2027
Author(s):  
Nan Gao ◽  
Xiaochen Lin ◽  
Jinglin Liu ◽  
Yuanzuo Li ◽  
Yanhui Yang
Keyword(s):  
Charge Transfer ◽  
Molecular Design ◽  
Intramolecular Charge Transfer ◽  
Photoelectric Conversion Efficiency ◽  
Electronic Contribution ◽  
Photoelectric Conversion ◽  
Charge Difference Density ◽  
Td Dft ◽  
Experimental Trend ◽  
Reorganization Energies

This paper theoretically simulated (using DFT and TD-DFT in N,N-dimethylformamide (DMF) solvent) the photodynamic properties of three non-metallic dye molecules with D-π-A1-π-A2 structure. The total photoelectric conversion efficiency (PCE) could be evaluated by the following parameters: the geometric structures, the electronic structures, and the absorption spectra, the analyses of charge difference density (CDD) and natural bond orbitals (NBO), the analyses of ionization potential (IP) and electron affinity (EA) from electronic contribution capacity, the reorganization energies (λh, λe, and λtotal), and the chemical reaction parameter (h, ω, ω-, and ω+) for intramolecular charge transfer (ICT) processing, the excited lifetime (τ) and the vertical dipole moment (μnormol). The ∆Ginject, the ∆Gdyeregen, the light harvesting efficiencies (LHE) and the excited lifetime (τ) were used to explain experimental JSC. The experimental trend of VOC was explained by the calculation of ∆ECB and μnormol. Moreover, the 15 dyes were designed by adding the electron-donor groups (–OH, –NH2, and –OCH3) and the electron-acceptor groups (–CF3, –F, and −CN) to the LS-387 molecular skeleton, which improved electronic contribution, intramolecular charge transfer (ICT), and optoelectronic performance.

Structure–property relationship of donor–acceptor acridones – an optical, electrochemical and computational study

2015 ◽  
Vol 17 (32) ◽  
pp. 20903-20911 ◽  
Author(s):  
K. D. Thériault ◽  
C. Radford ◽  
M. Parvez ◽  
B. Heyne ◽  
T. C. Sutherland
Keyword(s):  
Charge Transfer ◽  
Organic Materials ◽  
Intramolecular Charge Transfer ◽  
Computational Study ◽  
Structure Property ◽  
Property Relationship ◽  
Structure Property Relationship ◽  
Donor Acceptor ◽  
Relationship Of

The effect of changing acceptor strength on intramolecular charge transfer absorption and its implication towards organic materials are investigated.

scholarly journals Computational Study of Absorption Spectra of Eumelanin Constituents: Key Role of Oxidized Species in the Red Edge Absorption

2019 ◽  
Author(s):  
Gerard Riesco ◽  
Aleix Casademont ◽  
Lluís Blancafort
Keyword(s):  
Electron Transfer ◽  
Charge Transfer ◽  
Carboxylic Acid ◽  
Preliminary Report ◽  
Computational Study ◽  
Quinone Methides ◽  
Proton Coupled Electron Transfer ◽  
Red Edge ◽  
Td Dft

We have computed the vertical absorption of the basic components of eumelanin, oligomers of 5,6-dihydroxyindole (DHI) and 5,6-dihydroxyindole-2-carboxylic acid (DHICA), at the TD-DFT level. Here we present a preliminary report on the results for 73 DHI and 58 DHICA oligomers that cover the structural and redox diversity found in eumelanin. We have identified several structures that absorb at wave lengths above 800 nm, all of which contain oxidized DHI units, <i>ie</i> quinones or quinone methides. The transitions also have a pronounced charge transfer character, which suggests that they may give rise to proton-coupled electron transfer radiationless decay mechanisms that are important for the photoprotecting function.

scholarly journals Computational Study of Absorption Spectra of Eumelanin Constituents: Key Role of Oxidized Species in the Red Edge Absorption

2019 ◽  
Author(s):  
Gerard Riesco ◽  
Aleix Casademont ◽  
Lluís Blancafort
Keyword(s):  
Electron Transfer ◽  
Charge Transfer ◽  
Carboxylic Acid ◽  
Preliminary Report ◽  
Computational Study ◽  
Quinone Methides ◽  
Proton Coupled Electron Transfer ◽  
Red Edge ◽  
Td Dft

We have computed the vertical absorption of the basic components of eumelanin, oligomers of 5,6-dihydroxyindole (DHI) and 5,6-dihydroxyindole-2-carboxylic acid (DHICA), at the TD-DFT level. Here we present a preliminary report on the results for 73 DHI and 58 DHICA oligomers that cover the structural and redox diversity found in eumelanin. We have identified several structures that absorb at wave lengths above 800 nm, all of which contain oxidized DHI units, <i>ie</i> quinones or quinone methides. The transitions also have a pronounced charge transfer character, which suggests that they may give rise to proton-coupled electron transfer radiationless decay mechanisms that are important for the photoprotecting function.

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