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.

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.

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).

(H,H)-Isomerism of cis- and trans-di[benzo]porphyrazines: Quantum chemical modeling within the framework of the DFT method

2021 ◽  
pp. A-H
Author(s):  
Oleg V. Mikhailov ◽  
Denis V. Chachkov
Keyword(s):  
Quantum Chemical ◽  
Density Functional ◽  
Dft Method ◽  
Relative Energy ◽  
Molecular Structures ◽  
Mutual Orientation ◽  
Chemical Calculation ◽  
Hydrogen Atoms ◽  
Trans Orientation ◽  
Cis And Trans

Quantum-chemical calculation of the molecular structures of potential isomeric (NNNN)- donoratomic macrocyclic tetradentate ligands, cis- and trans-di[benzo]porphyrazines, was carried out using the density functional theory (DFT) B3PW91/TZVP. It is noted that the first of these compounds can exist in four forms [so-called ([Formula: see text]-isomers], differing from each other by the mutual orientation of hydrogen atoms bonded to the nitrogen atoms, while the second compounds take the form of two similar isomers. The values of the most important bond lengths, bond and non-bond angles in each of these ([Formula: see text] -isomeric compounds, as well as the values of their relative energy, standard enthalpy, entropy, and Gibbs energy of formation are presented. It was found that the most stable among both cis- and trans-di[benzo]porphyrazines is the ([Formula: see text]-isomer with the trans-orientation of hydrogen atoms bonded to nitrogen atoms, while the ([Formula: see text] -isomers with cis-oriented hydrogen atoms for both of these compounds had significantly higher relative energies.

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).

Structural and Vibrational Analysis of (E)-N’-(Pyridin-2-yl)Methylene)Nicotinohydrazide Using Quantum Chemical Calculation

2015 ◽  
Vol 61 ◽  
pp. 162-177
Author(s):  
A. Nathiya ◽  
H. Saleem ◽  
S. Bharanidharan ◽  
M. Suresh ◽  
M. Syed Ali Padusha
Keyword(s):  
Energy Gap ◽  
Vibrational Analysis ◽  
Dft Method ◽  
Nbo Analysis ◽  
Molecular Structures ◽  
Chemical Calculation ◽  
Td Dft ◽  
Homo And Lumo ◽  
Ft Ir ◽  
Optical Behavior

FT-IR, FT-Raman and UV-Vis spectra of the Schiff base compound (E)-N’-(Pyridin-2-yl) methylene) nicotinohydrazide (P2CNH) have been recorded and analyzed. The optimized molecular structures, vibrational assignment of P2CNH have been investigated by using DFT/B3LYP/6-311++G(d,p) level of theory. The Non-linear optical behavior of the title compound was measured using first order hyperpolarizability calculation. Hyperconjugative interaction and electron densities of donor (i) and acceptor (j) bonds were calculated using NBO analysis. The energy gap of the molecule was found using HOMO and LUMO calculation. The electronic transition was studied using TD-DFT method. In addition of mulliken atomic charges and MEP surface have been also analyzed.

scholarly journals Quantum Chemical Study on the Corrosion Inhibition of Some Oxadiazoles

2015 ◽  
Vol 2015 ◽  
pp. 1-5 ◽  
Author(s):  
Hong Ju ◽  
Li Ding ◽  
Can Sun ◽  
Jie-jing Chen
Keyword(s):  
Mild Steel ◽  
Molecular Orbital ◽  
Quantum Chemical ◽  
Inhibition Efficiency ◽  
Energy Gap ◽  
Structural Parameters ◽  
Quantum Chemical Study ◽  
Dft Method ◽  
Frontier Molecular Orbital ◽  
Acid Media

Quantum chemical calculations based on DFT method were performed on three nitrogen-bearing heterocyclic compounds used as corrosion inhibitors for the mild steel in acid media to determine the relationship between the molecular structure of inhibitors and inhibition efficiency. The structural parameters, such as energy and distribution of highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO), the charge distribution of the studied inhibitors, the absolute electronegativity (χ) values, and the fraction of electrons (ΔN) transfer from inhibitors to mild steel were also calculated and correlated with inhibition efficiencies. The results showed that the inhibition efficiency of inhibitors increased with the increase in energy of HOMO and decrease in energy gap of frontier molecular orbital, and the areas containing N and O atoms are most possible sites for bonding the steel surface by donating electrons to the mild steel.

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