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).

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 Monoaminocarbonic Acids

2010 ◽  
Vol 4 (2) ◽  
pp. 107-114
Author(s):  
Vladimir Babkin ◽  
◽  
Andrei Tsykanov ◽  
Olga Buzinova ◽  
Gennady Zaikov ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Mndo Method ◽  
Chemical Calculation ◽  
Time Quantum ◽  
First Time

For the first time quantum chemical MNDO method has been used for the calculation of a classical row of monoaminocarbonic acids of glycines, α-alanines, β-alanines, valines, isoleucines, norvalines and γ–aminobutyric acids, leucines and phenylalanines. The optimized geometrical and electronic structure of these compounds has been received.

Semiempirical Quantum Chemical and Ab Intio Study of Co(Ii), Ni(Ii),Cu(Ii) and Zn(Ii) Complexes with the Azo Dye Derived from 4-Amino Antipyrine and 2,4-Dihydroxy Acetopheone

2021 ◽  
Vol 30 (6) ◽  
pp. 586-605
Author(s):  
Satya Narayan Chaulia ◽  
Keyword(s):  
Spectral Data ◽  
Electrostatic Potential ◽  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Azo Dye ◽  
Atomic Charge ◽  
Nucleophilic Attack ◽  
Chemical Calculation ◽  
Potential Map ◽  
Semi Empirical

Semi-empirical quantum chemical calculation was made to study the nucleophilicity of the ligand and to study the mode of bonding between the ligand and the metal ions. The natural atomic charge at different atomic sites of the ligand has been calculated along with the electrostatic potential map to predict the reactive sites for electrophilic and nucleophilic attack. The theoretical spectral data such as IR, NMR and electronic have been calculated and compared with the experimentally generated data.

scholarly journals Diagnostics of Data-Driven Models: Uncertainty Quantification of PM7 Semi-Empirical Quantum Chemical Method

2018 ◽  
Vol 8 (1) ◽  
Author(s):  
James Oreluk ◽  
Zhenyuan Liu ◽  
Arun Hegde ◽  
Wenyu Li ◽  
Andrew Packard ◽  
...  
Keyword(s):  
Uncertainty Quantification ◽  
Quantum Chemical ◽  
Chemical Method ◽  
Data Driven ◽  
Quantum Chemical Method ◽  
Semi Empirical

Examination on Permittivity Estimation of Hydrocarbon-based Thermosetting Resin based on Quantum Chemical Calculation

2017 ◽  
Vol 137 (11) ◽  
pp. 626-631 ◽  
Author(s):  
Yuki Fuchi ◽  
Ryota Nakasako ◽  
Masahiro Kozako ◽  
Masayuki Hikita ◽  
Nobuhito Kamei
Keyword(s):  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Chemical Calculation ◽  
Thermosetting Resin

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).

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