scholarly journals ON THE ELECTRONIC AND GEOMETRIC STRUCTURE OF GRAPHENE OXIDE IN THE FRAMEWORK OF THE HOFFMAN AND RESS MODELS

2021 ◽  
pp. 35-39
Author(s):  
V. A. Babkin ◽  
D. S. Andreev ◽  
E. S. Titova ◽  
S. V. Chepurnov ◽  
R. O. Boldyrev ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Graphene Oxide ◽  
Geometric Structure ◽  
Quantum Chemical ◽  
Chemical Method ◽  
Quantum Chemical Method ◽  
First Time

For the first time, the geometric and electronic structure of graphene oxide was calculated within the framework of the Hoffman and Ress models by the quantum-chemical method MNDO. Optimized structures of this compound are obtained. The acidic strength (pKa = 28 and pKa = 14) was theoretically estimated in the Hoffman and Ress model, respectively.

scholarly journals QUANTUM-CHEMICAL CALCULATION OF THE GRAPHENE OXIDE MOLECULE IN THE FRAMEWORK OF THE NAKAJIMA-MATSUO AND LERFA-KLINOVSKY

2021 ◽  
pp. 22-26
Author(s):  
V. A. Babkin ◽  
D. S. Andreev ◽  
E. S. Titova ◽  
S. V. Chepurnov ◽  
R. O. Boldyrev ◽  
...  
Keyword(s):  
Graphene Oxide ◽  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Chemical Method ◽  
Chemical Calculation ◽  
Quantum Chemical Method ◽  
Graphene Oxides ◽  
Hartree Energy ◽  
Semi Empirical ◽  
First Time

Using the classical semi-empirical quantum-chemical method МNDO, for the first time the calculation of graphene oxide molecules was performed within the framework of the Nakajima-Matsuo and Lerf-Klinovsky models. The acidic strength of these models and the Hartree energy are theoretically estimated. It was found that the studied graphene oxides belong to dielectrics and to the class of intermediate Bronsted acids (pKa = 9-14).

Capturing Properties of Two-Fold Coordinated Nitrogen Atom in Silicon Oxynitride

1999 ◽  
Vol 567 ◽  
Author(s):  
YU.N. Novikov ◽  
YU.N. Morokov ◽  
V.A. Gritsenko ◽  
J.B. Xu
Keyword(s):  
Electronic Structure ◽  
Nitrogen Atom ◽  
Quantum Chemical ◽  
Chemical Method ◽  
Electron Trap ◽  
Silicon Oxynitride ◽  
Electron Localization ◽  
Quantum Chemical Method ◽  
Paramagnetic Defect ◽  
Atomic Relaxation

ABSTRACTElectronic structure of two-fold coordinated nitrogen atom ≡Si2N• in Si3N4 and SiOxNy is studied in different charged states by the semiempirical quantum-chemical method MINDO/3 taking into account an atomic relaxation. It is shown theoretically that the neutral paramagnetic defect ≡Si2N• captures an electron, therefore it is an electron trap in Si3N4 and SiOxNy. The calculations show that the capturing of hole by the ≡Si2N• defect can be energetically favorable only for large oxygen concentration in oxynitride. It is predicted that the electron localization by the ≡Si2N• defect will result in the ESR signal disappearance.

Solvation of ions by dipolar aprotic solvents and water. A CNDO/2 study

1985 ◽  
Vol 50 (11) ◽  
pp. 2493-2508 ◽  
Author(s):  
Petr Kyselka ◽  
Zdeněk Havlas ◽  
Ivo Sláma
Keyword(s):  
Binary Mixtures ◽  
Quantum Chemical ◽  
Chemical Method ◽  
Molecular Structures ◽  
Dimethyl Sulphoxide ◽  
Ternary Mixtures ◽  
Aprotic Solvents ◽  
Quantum Chemical Method ◽  
Solvation Of Ions ◽  
Dipolar Aprotic Solvents

Solvation of Li+, Be2+, Na+, Mg2+, and Al3+ ions has been studied in binary mixtures with dimethyl sulphoxide, dimethylformamide, acetonitrile and water, and in ternary mixtures of the organic solvents with water. The CNDO/2 quantum chemical method was used to calculate the energies of solvation, molecular structures and charge distributions for the complexes acetonitrile...ion (1:1, 2:1, 4:1), dimethyl sulphoxide...ion (1:1), dimethylformamide...ion (1:1), and acetonitrile (dimethyl sulphoxide, dimethylformamide)...ion...water (1:1:1).

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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