Predicting the UV−Vis Spectra of Tetraarylcyclopentadienones:  Using DFT Molecular Orbital Energies to Model Electronic Transitions of Organic Materials

2008 ◽  
Vol 73 (8) ◽  
pp. 2995-3004 ◽  
Author(s):  
Robert G. Potter ◽  
Thomas S. Hughes
Keyword(s):  
Molecular Orbital ◽  
Organic Materials ◽  
Electronic Transitions ◽  
Orbital Energies

ChemInform Abstract: TEMO. PART 10. THE EFFECT OF MOLECULAR TOPOLOGY ON Π-MOLECULAR-ORBITAL ENERGIES

1985 ◽  
Vol 16 (30) ◽  
Author(s):  
I. MOTOC ◽  
J. N. SILVERMAN ◽  
O. E. POLANSKY ◽  
G. OLBRICH
Keyword(s):  
Molecular Orbital ◽  
Molecular Topology ◽  
Orbital Energies

Semi-empirical Molecular Orbital Energy Levels of the Hexammine and Chloroammine Complexes of Co(IV)

1967 ◽  
Vol 22 (2) ◽  
pp. 170-175 ◽  
Author(s):  
Walter A. Yeranos ◽  
David A. Hasman
Keyword(s):  
Molecular Orbital ◽  
Energy Levels ◽  
Empirical Evaluation ◽  
Wave Functions ◽  
Electronic Transitions ◽  
Orbital Energy ◽  
Molecular Orbital Energy ◽  
The One ◽  
Semi Empirical

Using the recently proposed reciprocal mean for the semi-empirical evaluation of resonance integrals, as well as approximate SCF wave functions for Co3+, the one-electron molecular energy levels of Co (NH3) 3+, Co (NH3) 5Cl2+, and Co (NH3) 4Cl21+ have been redetermined within the WOLFSBERG–HELMHOLZ approximation. The outcome of the study fits remarkably well with the observed electronic transitions in the u.v. spectra of these complexes and prompts different band assignments than previously suggested.

scholarly journals Breit corrections to individual atomic and molecular orbital energies

2018 ◽  
Vol 148 (4) ◽  
pp. 044113 ◽  
Author(s):  
Karol Kozioł ◽  
Carlos A. Giménez ◽  
Gustavo A. Aucar
Keyword(s):  
Molecular Orbital ◽  
Orbital Energies

scholarly journals Towards Rational Designing of Efficient Sensitizers Based on Thiophene and Infrared Dyes for Dye-Sensitized Solar Cells

2014 ◽  
Vol 2014 ◽  
pp. 1-6 ◽  
Author(s):  
Ahmad Irfan ◽  
Abdullah G. Al-Sehemi ◽  
Shabbir Muhammad
Keyword(s):  
Density Functional Theory ◽  
Solar Cells ◽  
Molecular Orbital ◽  
Density Functional ◽  
Energy Gap ◽  
Dye Sensitized Solar Cells ◽  
Functional Theory ◽  
Dye Sensitized ◽  
Orbital Energies ◽  
Sensitized Solar Cells

Geometries, electronic properties, and absorption spectra of the dyes which are a combination of thiophene based dye (THPD) and IR dyes (covering IR region; TIRBD1-TIRBD3) were performed using density functional theory (DFT) and time dependent density functional theory (TD-DFT), respectively. Different electron donating groups, electron withdrawing groups, and IR dyes have been substituted on THPD to enhance the efficiency. The bond lengths of new designed dyes are almost the same. The lowest unoccupied molecular orbital energies of designed dyes are above the conduction band of TiO2 and the highest occupied molecular orbital energies are below the redox couple revealing that TIRBD1-TIRBD3 would be better sensitizers for dye-sensitized solar cells. The broad spectra and low energy gap also showed that designed materials would be efficient sensitizers.

The effect of molecular topology on ?-molecular-orbital energies

1985 ◽  
Vol 67 (2) ◽  
pp. 63-89 ◽  
Author(s):  
Ioan Motoc ◽  
Jeremiah N. Silverman ◽  
Oskar E. Polansky ◽  
Gottfried Olbrich
Keyword(s):  
Molecular Orbital ◽  
Molecular Topology ◽  
Orbital Energies
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