Conjugated Polymers Based on Benzo[2,1-b:3,4-b′]dithiophene with Low-Lying Highest Occupied Molecular Orbital Energy Levels for Organic Photovoltaics

2009 ◽  
Vol 1 (7) ◽  
pp. 1613-1621 ◽  
Author(s):  
Shengqiang Xiao ◽  
Andrew C. Stuart ◽  
Shubin Liu ◽  
Wei You
Keyword(s):  
Conjugated Polymers ◽  
Molecular Orbital ◽  
Organic Photovoltaics ◽  
Energy Levels ◽  
Orbital Energy ◽  
Molecular Orbital Energy ◽  
Highest Occupied Molecular Orbital

Predictably tuning the frontier molecular orbital energy levels of panchromatic low band gap BODIPY-based conjugated polymers

2012 ◽  
Vol 3 (10) ◽  
pp. 3093 ◽  
Author(s):  
Bhooshan C. Popere ◽  
Andrea M. Della Pelle ◽  
Ambata Poe ◽  
Ganapathy Balaji ◽  
S. Thayumanavan
Keyword(s):  
Conjugated Polymers ◽  
Band Gap ◽  
Molecular Orbital ◽  
Energy Levels ◽  
Frontier Molecular Orbital ◽  
Orbital Energy ◽  
Low Band Gap ◽  
Molecular Orbital Energy

scholarly journals QTAIM investigation of bis(pyrazol-1-yl)methane derivative and its Zn(II) complexes (ZnLX2, X=Cl, Br or I)

2015 ◽  
Vol 80 (8) ◽  
pp. 997-1008 ◽  
Author(s):  
Maryam Dehestani ◽  
Leila Zeidabadinejad
Keyword(s):  
Molecular Orbital ◽  
Critical Points ◽  
Structural Parameters ◽  
Frontier Molecular Orbital ◽  
Orbital Energy ◽  
Theory Approach ◽  
Topological Parameters ◽  
Molecular Orbital Energy ◽  
Highest Occupied Molecular Orbital ◽  
Lowest Unoccupied Molecular Orbital

Topological analyses of the electron density using the quantum theory of atoms in molecules (QTAIM) have been carried out at the B3PW91/6-31g (d) theoretical level, on bis(pyrazol-1-yl)methanes derivatives 9-(4-(di (1H-pyrazol-1-yl)-methyl)phenyl)-9H-carbazole (L) and its zinc(II) complexes: ZnLCl2 (1), ZnLBr2 (2) and ZnLI2 (3). The topological parameters derived from Bader theory were also analyzed; these are characteristics of Zn-bond critical points and also of ring critical points. The calculated structural parameters are the frontier molecular orbital energies highest occupied molecular orbital energy (EHOMO), lowest unoccupied molecular orbital energy (ELUMO), hardness (?), softness (S), the absolute electronegativity (?), the electrophilicity index (?) and the fractions of electrons transferred (?N) from ZnLX2 complexes to L. The numerous correlations and dependencies between energy terms of the Symmetry Adapted Perturbation Theory approach (SAPT), geometrical, topological and energetic parameters were detected and described.

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.

Mercury 6(3P1) photosensitization of mono- and difluoroethylenes. Correlation of mechanism with calculated molecular orbital energy levels

1970 ◽  
Vol 92 (22) ◽  
pp. 6395-6402 ◽  
Author(s):  
Otto P. Strausz ◽  
R. J. Norstrom ◽  
D. Salahub ◽  
R. K. Gosavi ◽  
H. E. Gunning ◽  
...  
Keyword(s):  
Molecular Orbital ◽  
Energy Levels ◽  
Orbital Energy ◽  
Molecular Orbital Energy

Discriminative modulation of the highest occupied molecular orbital energies of graphene and carbon nanotubes induced by charging

2015 ◽  
Vol 17 (11) ◽  
pp. 7248-7254 ◽  
Author(s):  
Hongping Yang ◽  
Chi-yung Yam ◽  
Aihua Zhang ◽  
Zhiping Xu ◽  
Jun Luo ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Carbon Nanotube ◽  
Molecular Orbital ◽  
First Principles ◽  
Orbital Energy ◽  
First Principles Calculations ◽  
Orbital Energies ◽  
Molecular Orbital Energy ◽  
Highest Occupied Molecular Orbital

First-principles calculations show that the increase in the highest occupied molecular orbital energy of a charged carbon nanotube is different from graphene.

scholarly journals Role of Molecular Orbital Energy Levels in OLED Performance

2020 ◽  
Vol 10 (1) ◽  
Author(s):  
Rohit Ashok Kumar Yadav ◽  
Deepak Kumar Dubey ◽  
Sun-Zen Chen ◽  
Tzu-Wei Liang ◽  
Jwo-Huei Jou
Keyword(s):  
Molecular Orbital ◽  
Energy Levels ◽  
Orbital Energy ◽  
Molecular Orbital Energy ◽  
Oled Performance
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