Novel oxidation state — zinc(III) in chelate with 3,7,11,15-tetraazaporphine and one fluorine ligand: Quantum-chemical modeling

2019 ◽  
Vol 23 (06) ◽  
pp. 685-689 ◽  
Author(s):  
Oleg V. Mikhailov ◽  
Denis V. Chachkov
Keyword(s):  
Oxidation State ◽  
Quantum Chemical Calculation ◽  
Ground State ◽  
Quantum Chemical ◽  
Structural Parameters ◽  
Dft Method ◽  
Fluoride Ion ◽  
Chemical Calculation ◽  
Chemical Modeling ◽  
The Given

Based on the results of a quantum chemical calculation using the DFT method, the possibility of the existence of a zinc heteroligand complex with 3,7,11,15-tetraazaporphine and fluoride ion with an oxidation state of Zn(III), unusual for the given element, is shown. Data on the structural parameters and multiplicity of the ground state of this complex are also presented.

scholarly journals DFT Quantum-Chemical Modeling Molecular Structures of Cobalt Macrocyclic Complexes with Porphyrazine or Its Benzo-Derivatives and Two Oxygen Acido Ligands

2020 ◽  
Vol 21 (23) ◽  
pp. 9085
Author(s):  
Oleg V. Mikhailov ◽  
Denis V. Chachkov
Keyword(s):  
Quantum Chemical ◽  
Structural Parameters ◽  
Metal Chelate ◽  
Calculated Data ◽  
Dft Method ◽  
Molecular Structures ◽  
Chemical Calculation ◽  
Chemical Modeling ◽  
Bond Angles ◽  
Donor Nitrogen

Based on the results of a quantum chemical calculation using the DFT method with the OPBE/TZVP and B3PW91/TZVP levels, the possibility of the existence of three cobalt heteroligand complexes containing in the inner coordination sphere porphyrazine, di[benzo]- and tetra[benzo]porphyrazine, and two oxygen (O2−) ions with probable oxidation state VI of Co, which is unknown for this element at the present time, was shown. Data on the structural parameters are presented. It was shown that CoN4 chelate nodes as well as all metal-chelate and non-chelate cycles in each of these complexes, were strictly planar. Besides, the bond angles formed by two donor nitrogen atoms and a Co atom were close or equal to 90°, while the bond angles formed by donor atoms N, Co, and O, in most cases, albeit insignificantly, differed from this value. Good agreement between the calculated data obtained using the above two versions of the DFT method was found. Standard thermodynamic parameters of formation (standard enthalpy ΔH0f, 298, entropy S0f, 298 and Gibbs’s energy ΔG0f, 298) for the indicated complexes were presented too.

Copper macrocyclic complex with trans-di[benzo]-porphyrazine and two oxo ligands: DFT quantum-chemical design

2021 ◽  
pp. A-F
Author(s):  
Oleg V. Mikhailov ◽  
Denis V. Chachkov
Keyword(s):  
Quantum Chemical ◽  
Structural Parameters ◽  
Dft Method ◽  
Nbo Analysis ◽  
Macrocyclic Complex ◽  
Chemical Calculation ◽  
Entropy Formula ◽  
Energy Formula ◽  
Thermodynamic Parameters Of Formation ◽  
Benzo Derivative

Based on the results of a quantum chemical calculation using the DFT method in the OPBE/TZVP and B3PW91/TZVP, the possibility of the existence of a copper heteroligand complex with trans-di[benzo]derivative of 3,7,11,15-tetraazaporphine (trans-di[benzo]porphyrazine) and two oxygen (O[Formula: see text] ions that is still unknown for this element was shown. In addition, the data on the structural parameters, the multiplicity of the ground state, NBO analysis and standard thermodynamic parameters of formation (standard enthalpy [Formula: see text], entropy [Formula: see text] and Gibbs’s energy [Formula: see text] for this complex are presented.

scholarly journals THE ORETICAL ESTIMATION OF THE ENERGY OF THE FORBIDDEN ZONE OF GRAPHENE ISOMERS FROM 7 HEXAGONS

2021 ◽  
pp. 15-21
Author(s):  
V. A. Babkin ◽  
D. S. Andreev ◽  
A. V. Ignatov ◽  
D. A. Klinov ◽  
E. S. Titova ◽  
...  
Keyword(s):  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Dft Method ◽  
Chemical Calculation

The DFT method was used to perform a quantum-chemical calculation of graphene isomers from 7 hexagons. The energy of the forbidden zone of these models is estimated theoretically. It is shown that the energy of the forbidden band depends very significantly on the structure of the configuration of the isomers of the studied graphene.

scholarly journals CALCULATION OF THE ELECTRONIC STRUCTURE OF SOME EPOXY MOLECULES BY THE DFT METHOD

2021 ◽  
pp. 32-34
Author(s):  
V. A. Babkin ◽  
D. S. Andreev ◽  
E. S. Titova ◽  
A. V. Ignatov ◽  
R. O. Boldyrev ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Density Functional ◽  
Dft Method ◽  
Chemical Calculation ◽  
Functional Theory ◽  
The Density Functional Theory

In this work, we performed a quantum-chemical calculation of some epoxy molecules: 1,2-epoxy-butene, 1,2-epoxy-2-methylpropane, 1,2 epoxyethane by the density functional theory DFT. An optimized geometric and electronic structure of these compounds is obtained. It was found that the studied epoxides belong to the class of very weak СH-acids (pKa = 28-30).

scholarly journals CALCULATION OF THE ELECTRONIC STRUCTURE OF SOME ORGANIC OXIDES BY THE DFT METHOD

2020 ◽  
pp. 32-34
Author(s):  
V. A. Babkin ◽  
D. S. Andreev ◽  
A. V. Ignatov ◽  
R. O. Boldyrev ◽  
D. A. Borisov ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Density Functional ◽  
Dft Method ◽  
Chemical Calculation ◽  
Ch Acids ◽  
Method Of Density Functional

In this work, we performed a quantum chemical calculation of cyclohexeneoxide and cyclopentenoxide using the method of density functional DFT. An optimized geometric and electronic structure of these compounds is obtained. It was established that the studied oxides belong to the class of very weak CH-acids (pKa = 28-30).

scholarly journals CALCULATION OF THE ELECTRONIC STRUCTURE OF CATIONIC POLYMERIZATION MONOMERS BRANCHED IN THE β-POSITION TO THE DOUBLE BOND BY THE DFT METHOD

2020 ◽  
pp. 35-38
Author(s):  
V. A. Babkin ◽  
D. S. Andreev ◽  
A. V. Ignatov ◽  
D. A. Borisov ◽  
R. O. Boldyrev ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Double Bond ◽  
Quantum Chemical Calculation ◽  
Cationic Polymerization ◽  
Quantum Chemical ◽  
Density Functional ◽  
Dft Method ◽  
Chemical Calculation ◽  
Ch Acids

In this paper, a quantum chemical calculation of some monomers: 4-methylpentene-1, 4-methylhexene-1, 4,4-dimethylpentene-1 by the density functional DFT method is performed. The optimized geometric and electronic structure of these compounds is obtained. It was found that the studied monomers belong to the class of very weak CH acids (pKa = 28).

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