scholarly journals Singlet-triplet excitation energies of substituted benzenes: A G4 theoretical study

2011 ◽  
Author(s):  
Sierra Rayne ◽  
Kaya Forest
Keyword(s):  
Theoretical Study ◽  
Excitation Energies ◽  
Substituted Benzenes ◽  
Triplet Excitation

Theoretical Study of Singlet and Triplet Excitation Energies in Oligothiophenes

2005 ◽  
Vol 109 (13) ◽  
pp. 3078-3085 ◽  
Author(s):  
E. Fabiano ◽  
F. Della Sala ◽  
R. Cingolani ◽  
M. Weimer ◽  
A. Görling
Keyword(s):  
Theoretical Study ◽  
Excitation Energies ◽  
Triplet Excitation

A theoretical study on solvatofluorochromic asymmetric thiazolothiazole (TTz) dyes using dielectric-dependent density functional theory

2021 ◽  
Vol 23 (37) ◽  
pp. 21078-21086
Author(s):  
Tomomi Shimazaki ◽  
Masanori Tachikawa
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Theoretical Study ◽  
Dye Molecules ◽  
Excitation Energies ◽  
Functional Theory ◽  
Dependent Density

In this work, the excitation energies of asymmetric thiazolothizaole (TTz) dye molecules have been theoretically studied using dielectric-dependent density functional theory (DFT).

Höhere Triplettanregungszustände von Fluoren, Carbazol und Benzologen: CNDO-CI-Berechnungen und Triplett-Triplett-Absorptionsmessungen

1976 ◽  
Vol 31 (1) ◽  
pp. 84-86 ◽  
Author(s):  
F. Fratev ◽  
H. Hermann ◽  
G. Olbrich ◽  
O. E. Polansky ◽  
M. Zander
Keyword(s):  
Experimental Data ◽  
Chemical Treatment ◽  
Quantum Chemical ◽  
Excitation Energies ◽  
Triplet Excitation ◽  
Absorption Measurements ◽  
Good Agreement ◽  
Triplet Absorption

CNDO-Cl calculations of triplet-triplet excitation energies on fluorene, carbazole and their monobenzologues are in good agreement with the results from triplet-triplet absorption measurements. An assignment of the observed triplet data is given. It is shown that the quantum-chemical treatment should be useful in cases where the experimental data are difficult to obtain.

XAS of tetrakis(phenyl)- and tetrakis(pentafluorophenyl)-porphyrin: an experimental and theoretical study

2015 ◽  
Vol 17 (3) ◽  
pp. 2001-2011 ◽  
Author(s):  
Marco Vittorio Nardi ◽  
Roberto Verucchi ◽  
Luca Pasquali ◽  
Angelo Giglia ◽  
Giovanna Fronzoni ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Oscillator Strength ◽  
Theoretical Study ◽  
Excitation Energies ◽  
Porphyrin Macrocycle ◽  
Td Dft

NEXAFS outcomes and TD-DFT calculations pertaining to H2TPP and H2TPP(F) demonstrate the electronic inertness of b1u porphyrin macrocycle 1s → π* excitations. In fact, corresponding excitation energies, but not their oscillator strength values, are substantially unaffected upon fluorination of Ph rings.

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