scholarly journals INVITED PAPER

2007 ◽  
Vol 3 (1) ◽  
pp. 1-12 ◽  
Author(s):  
María Moreno Oliva ◽  
Mari Carmen Ruiz Delgado ◽  
Juan Casado ◽  
M. Manuela M. Raposo ◽  
A. Maurício C. Fonseca ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Density Functional Theory ◽  
Charge Transfer ◽  
Dft Calculations ◽  
Density Functional ◽  
Intramolecular Charge Transfer ◽  
Molecular Properties ◽  
Functional Theory ◽  
End Groups ◽  
Donor Acceptor

series of push-pull chromophores built around thiophene-based . π-conjugating spacers and bearing various types of amino-donors and cyanovinyl-acceptors have been analyzed by means of UV-Vis- NIR spectroscopic measurements. Density functional theory (DFT) calculations have also been performed to help the assignment of the most relevant electronic features and to derive useful information about the molecular structure of these NLO-phores. The effects of the donor/acceptor substitution in the electronic and molecular properties of the .π -conjugated spacer have been addressed. The effectiveness of the intramolecular charge transfer (ICT) has also been tested as a function of the nature of the end groups (i.e., electron-donating or electron-withdrawing capabilities).

Accurate description of hybridized local and charge-transfer excited-state in donor–acceptor molecules using density functional theory

RSC Advances ◽  
2016 ◽  
Vol 6 (110) ◽  
pp. 108404-108410 ◽  
Author(s):  
Y. Y. Pan ◽  
J. Huang ◽  
Z. M. Wang ◽  
S. T. Zhang ◽  
D. W. Yu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Excited State ◽  
Charge Transfer ◽  
Ground State ◽  
Density Functional ◽  
Accurate Description ◽  
Functional Theory ◽  
Donor Acceptor ◽  
Acceptor Molecules

The ωB97X was the most reliable functional for the accurate description of HLCT state at ground state and excited state.

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.

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