Calculation of molecular orbital energies of macromolecules with conjugated double bonds

1960 ◽  
Vol 25 (3) ◽  
pp. 811-819 ◽  
Author(s):  
J. Koutecký ◽  
R. Zahradník
Keyword(s):  
Molecular Orbital ◽  
Double Bonds ◽  
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

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

Aromaticity in Heterocyclic and Inorganic Benzene Analogues

2008 ◽  
Vol 61 (3) ◽  
pp. 209 ◽  
Author(s):  
Simon C. A. H. Pierrefixe ◽  
F. Matthias Bickelhaupt
Keyword(s):  
Density Functional Theory ◽  
Molecular Orbital ◽  
Density Functional ◽  
Regular Structure ◽  
Model Systems ◽  
Bonding Mechanism ◽  
Double Bonds ◽  
Functional Theory ◽  
Ring Structures ◽  
Inorganic Benzene

Recently, we presented a molecular orbital (MO) model of aromaticity that explains, in terms of simple orbital-overlap arguments, why benzene (C6H6) has a regular structure with delocalized double bonds. Here, we show that the same model and the same type of orbital-overlap arguments also account for heterocyclic and inorganic benzene analogues, such as s-triazine (C3N3H3), hexazine (N6), borazine (B3N3H6), boroxine (B3O3H3), hexasilabenzene (Si6H6), and hexaphosphabenzene (P6). Our MO model is based on accurate Kohn–Sham density-functional theory (DFT) analyses of the bonding in the seven model systems, and how the bonding mechanism is affected if these molecules undergo geometrical deformations between regular, delocalized ring structures and distorted ones with localized double bonds. It turns out that also in the heterocyclic and inorganic benzene analogues, the propensity of the π electrons is always to localize the double bonds, against the delocalizing force of the σ electrons. The latter in general prevails, yielding the regular, delocalized ring structures. Interestingly, we find one exception to this rule: N6.

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