scholarly journals Electronic structure of conducting organic polymers: insights from time-dependent density functional theory

2014 ◽  
Vol 4 (6) ◽  
pp. 601-622 ◽  
Author(s):  
Ulrike Salzner
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Time Dependent ◽  
Organic Polymers ◽  
Functional Theory ◽  
Dependent Density

Photophysical Properties of N-Methyl and N-Acetyl Substituted Alloxazine: A Theoretical Investigation

2021 ◽  
Author(s):  
Huimin Guo ◽  
Xiaolin Ma ◽  
Zhiwen Lei ◽  
Yang Qiu ◽  
Bernhard Dick ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Photophysical Properties ◽  
Time Dependent ◽  
Functional Theory ◽  
Td Dft ◽  
Dependent Density

The electronic structure and photophysical properties of a series of N-Methyl and N-Acetyl substituted alloxazine (AZs) were investigated with extensive density functional theory (DFT) and time-dependent density functional theory (TD-DFT)...

Theoretical investigation of the electronic structure and photophysical properties of a series of Ir(iii) complexes bearing pentafluorosulfanyl groups

2019 ◽  
Vol 43 (25) ◽  
pp. 9916-9923 ◽  
Author(s):  
Jing Gao ◽  
Xin Li ◽  
Deming Han ◽  
Jiawei Li ◽  
Xiaohong Shang
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Photophysical Properties ◽  
Emission Spectra ◽  
Time Dependent ◽  
Functional Theory ◽  
Ancillary Ligands ◽  
Dependent Density

The electronic structure, absorption and emission spectra, charge injection/transport ability and phosphorescence quantum efficiency of a series of cyclometalated iridium(iii) complexes with different ancillary ligands are studied using density functional theory (DFT) and time-dependent density functional theory (TDDFT) methods.

Electronic Structure and Optical Properties of Charged Oligofluorenes Studied by VIS/NIR Spectroscopy and Time-Dependent Density Functional Theory

2006 ◽  
Vol 110 (12) ◽  
pp. 5984-5993 ◽  
Author(s):  
Silvia Fratiloiu ◽  
Ferdinand C. Grozema ◽  
Yoshiko Koizumi ◽  
Shu Seki ◽  
Akinori Saeki ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Electronic Structure ◽  
Density Functional ◽  
Nir Spectroscopy ◽  
Time Dependent ◽  
Functional Theory ◽  
Dependent Density

scholarly journals Theoretical perspective on the electronic structure and photophysical properties for a series of mixed-carbene tris-cyclometalated iridium(iii) complexes

RSC Advances ◽  
2020 ◽  
Vol 10 (31) ◽  
pp. 18519-18525
Author(s):  
Jiawei Li ◽  
Deming Han ◽  
Jing Gao ◽  
Tong Chen ◽  
Bao Wang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Photophysical Properties ◽  
Theoretical Perspective ◽  
Time Dependent ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Dependent Density

The electronic structure and photophysical properties of four tris-cyclometalated iridium(iii) complexes have been theoretically investigated by the density functional theory (DFT) and time-dependent density functional theory (TDDFT) methods.

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.

Luminescent Re(i) terpyridine complexes for OLEDs: what does the DFT/TD-DFT probe reveal?

2015 ◽  
Vol 44 (18) ◽  
pp. 8529-8542 ◽  
Author(s):  
Gunasekaran Velmurugan ◽  
Ponnambalam Venuvanalingam
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Spectroscopic Properties ◽  
Time Dependent ◽  
Dft Methods ◽  
Functional Theory ◽  
Td Dft ◽  
Dependent Density

The electronic structure and spectroscopic properties of a series of rhenium(i) terpyridine complexes were investigated using density functional theory (DFT) and time dependent density functional theory (TD-DFT) methods.

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