Molecular orbital theories of bonding in organic molecules. By Robert L. Flurry, Jr. Marcel Dekker, Inc., 95 Madison Ave., New York, NY 10016, 1968. x + 334p. 16 × 23.5cm. Price $17.75

1969 ◽  
Vol 58 (2) ◽  
pp. 282
Author(s):  
Lemont B. Kier
Keyword(s):  
New York ◽  
Molecular Orbital ◽  
Organic Molecules

LOCALIZED MOLECULAR ORBITAL MODEL ——INVESTIGATION OF SOME ORGANIC MOLECULES

1986 ◽  
Vol 2 (03) ◽  
pp. 263-270
Author(s):  
Yang Zhongzhi ◽  
◽  
Yu Hengtai ◽  
Shen Erzhong ◽  
Wang Zhizhong ◽  
...  
Keyword(s):  
Molecular Orbital ◽  
Organic Molecules ◽  
Model Investigation ◽  
Molecular Orbital Model

Molecular Orbital Structures for Small Organic Molecules and Cations

2007 ◽  
pp. 175-261 ◽  
Author(s):  
W. A. Lathan ◽  
L. A. Curtiss ◽  
W. J. Hehre ◽  
J. B. Lisle ◽  
J. A. Pople
Keyword(s):  
Molecular Orbital ◽  
Organic Molecules ◽  
Small Organic Molecules

scholarly journals A QUANTUM CHEMICAL STUDY OF SMALL MOLECULES USED AS ACTIVE LAYER COMPONENT OF ORGANIC SOLAR CELLS

MOMENTO ◽  
2020 ◽  
pp. 62-74
Author(s):  
Haci Baykara ◽  
Peter Iza ◽  
Ximena P. Zarate ◽  
Adriana A. Alvarado
Keyword(s):  
Regression Analysis ◽  
Solar Cells ◽  
Small Molecules ◽  
Molecular Orbital ◽  
Active Layer ◽  
Organic Solar Cells ◽  
Quantum Chemical ◽  
Density Functional ◽  
Organic Molecules ◽  
Linear Regression Analysis

Organic solar cells (OSCs) are one of the best alternatives in the photovoltaic area. These devices convert directly sunlight into electrical current with reasonable efficiencies. The most important component of an OSC is the photoconductive active layer which can be made of small organic molecules. In this theoretical study, a quantum chemical approach was applied to calculate the properties such as the energy of Highest Occupied Molecular Orbital (HOMO) and the Lowest Unoccupied Molecular Orbital (LUMO), LUMO-HOMO energy gap, and the theoretical 1H NMR chemical shifts (the latter only for one molecule) for four organic molecules that exist in the literature. The geometry optimization of the four small molecules and the corresponding calculations were performed using Gaussian 09 software by means of the Density Functional Theory (DFT) at the B3LYP/6-31G(d) theoretical level. All the reported experimental values given in the papers were compared with the obtained theoretical values via a linear regression analysis. Our computational study showed good agreement with the experimental data as the regression analysis showed a coefficient of determination  greater than 0.99.

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