Electronic Transitions in [Re6S8X6]4-(X = Cl, Br, I):  Results from Time-Dependent Density Functional Theory and Solid-State Calculations

2006 ◽  
Vol 45 (20) ◽  
pp. 8273-8282 ◽  
Author(s):  
Lindsay E. Roy ◽  
Timothy Hughbanks
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Density Functional ◽  
Time Dependent ◽  
Electronic Transitions ◽  
Functional Theory ◽  
Dependent Density

Electronic structure and spectroscopy of homoleptic compounds of dimolybdenum using TDDFT

2016 ◽  
Vol 94 (1) ◽  
pp. 20-27
Author(s):  
Pere Vilarrubias
Keyword(s):  
Experimental Data ◽  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Molecular Orbitals ◽  
Time Dependent ◽  
Electronic Transitions ◽  
Functional Theory ◽  
Dependent Density ◽  
Good Agreement

Ten compounds of dimolybdenum are studied using density functional theory and time-dependent density functional theory. The energy of the strongest symmetry-allowed bands is calculated. The results are then compared with experimental data, when available. The PW91 functional gives results for geometry and for the energy of the δ→δ* band that show good agreement with experimental data. However, the B3LYP functional gives more realistic values for the whole spectrum when the results are compared with experimental data. Finally, the different values of energy of these bands are explained analyzing the molecular orbitals involved in these transitions. Some ligands can act as an unsaturated system in conjugation with the delta bond, modifying the energies of the electronic transitions.

scholarly journals Incorporating decoherence into solid-state time-dependent density functional theory

2019 ◽  
Vol 99 (22) ◽  
Author(s):  
Isabella Floss ◽  
Christoph Lemell ◽  
Kazuhiro Yabana ◽  
Joachim Burgdörfer
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
State Time ◽  
Dependent Density

scholarly journals Time-Dependent Density-Functional Theory for Modeling Solid-State Fluorescence Emission of Organic Multicomponent Crystals

2018 ◽  
Vol 122 (37) ◽  
pp. 7514-7521 ◽  
Author(s):  
Mihails Arhangelskis ◽  
Dominik B. Jochym ◽  
Leonardo Bernasconi ◽  
Tomislav Friščić ◽  
Andrew J. Morris ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Density Functional ◽  
Fluorescence Emission ◽  
Time Dependent ◽  
Functional Theory ◽  
Solid State Fluorescence ◽  
Dependent Density

scholarly journals Preparation, crystal structures, properties, and time-dependent density functional theory of two cobalt complexes with 3-hydroxy-2-methyl-quinoline-4-carboxylate

2020 ◽  
pp. 174751982094836
Author(s):  
Xiu-Guang Yi ◽  
Fei-Ping Lai ◽  
Yun-Yi Yan ◽  
Cong Zhang ◽  
Wen-Ping Li
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Density Functional ◽  
Metal Organic Framework ◽  
Blue Emission ◽  
Cobalt Complexes ◽  
Time Dependent ◽  
Dimensional Structure ◽  
Functional Theory ◽  
Dependent Density

One organic compound [HMCA]2 (1) and two novel cobalt complexes [Co(MCA)(bipy)(H2O)]·(H2O) (2), [Co2(MCA)2(Phen)3]·3(H2O) (3) are synthesized by a solvothermal approach and are structurally determined by single-crystal X-ray diffraction. Compound 1 exhibits a two-dimensional structure by hydrogen bond and π. . .π stacking interaction. The complexes exhibit a three-dimensional and one-dimensional metal-organic framework. Solid-state photoluminescence spectrums reveal that they show blue emission bands at 449 nm, and theoretical calculation results of time-dependent density functional theory show that all belong to ligand-to-ligand charge transfer. Solid-state diffuse reflectance spectrums reveal the presence of a narrow optical band gap of 1.72 and 1.60 eV in the complexes 2 and 3, respectively.

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