Feasibility of a quantitative description of halide anion abstraction from aromatic radical-anions using quantum chemical reactivity indices

1987 ◽  
Vol 36 (9) ◽  
pp. 1977-1979
Author(s):  
A. I. Rusakov ◽  
A. S. Mendkovich ◽  
V. N. Leibzon ◽  
G. S. Mironov ◽  
V. P. Gul'tyai
Keyword(s):  
Quantum Chemical ◽  
Chemical Reactivity ◽  
Quantitative Description ◽  
Radical Anions ◽  
Halide Anion ◽  
Aromatic Radical ◽  
Reactivity Indices

Electron affinities of benzaldehydes. Substituent effects on stabilities of aromatic radical anions

1993 ◽  
Vol 34 (26) ◽  
pp. 4223-4226 ◽  
Author(s):  
Masaaki Mishima ◽  
Chul Huh ◽  
Hirotaka Nakamura ◽  
Mizue Fujio ◽  
Yuho Tsuno
Keyword(s):  
Substituent Effects ◽  
Radical Anions ◽  
Electron Affinities ◽  
Aromatic Radical

ChemInform Abstract: Polarized Absorption Spectra of Some Aromatic Radical Anions in Stretched Polyethylene Films

ChemInform ◽  
1990 ◽  
Vol 21 (3) ◽  
Author(s):  
Y. KUBOZONO ◽  
M. ATA ◽  
M. AOYAGI ◽  
T. FUJITA ◽  
N. FUKAMI ◽  
...  
Keyword(s):  
Absorption Spectra ◽  
Radical Anions ◽  
Polyethylene Films ◽  
Aromatic Radical

The optoelectronic properties of π-conjugated organic molecules based on terphenyl and pyrrole for BHJ solar cells: DFT / TD-DFT theoretical study

2021 ◽  
Vol 10 (4) ◽  
pp. 489-502 ◽  
Author(s):  
M. Raftani ◽  
T. Abram ◽  
W. Loued ◽  
R. Kacimi ◽  
A. Azaid ◽  
...  
Keyword(s):  
Solar Cells ◽  
Quantum Chemical ◽  
Chemical Method ◽  
Chemical Reactivity ◽  
Optoelectronic Properties ◽  
Oscillator Strengths ◽  
Frontier Molecular Orbital ◽  
Bandgap Energy ◽  
Quantum Chemical Method ◽  
Td Dft

In the present paper, four π-conjugated materials, based on terphenyl and pyrrole, with A–D–A structure have been theoretically studied to propose new organic compounds to be used in the organic solar cell field. Moreover, the geometrical and optoelectronic properties of the designed molecules M1, M2, M3 and M4 have been computed after optimization in their fundamental states, using the quantum chemical method DFT / B3LYP/ 6−311G (d, p). Different parameters including HOMO and LUMO energy levels, bandgap energy, frontier molecular orbital (FMO), chemical reactivity indices, the density of states (DOS), Voc, electrostatic potential (ESP), and thermodynamic parameters at several temperatures in the range of 0-500 K have been determined. The absorption properties including the transition energy, the wavelengths (λmax), the excitation vertical energy, and the corresponding oscillator strengths of these molecules have been studied using the quantum chemical method TD−DFT / CAM–B3LYP / 6–311G (d, p). The obtained results of our studied compounds show that M3 (with 2H, 2'H-1, 1'-biisoindole moiety) as a donor group has special optoelectronic, absorption, and good photovoltaic characteristics. Thus, they can be utilized as an electron-donating in organic solar cells BHJ type.

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