Search results for: B. F. Minaev

Items from 1 to 20 out of 40 results

article

Dynamics of Thermoluminescence under Dual-Wavelength Vis–IR Laser Excitation of Eosin Molecules in a Polyvinyl Butyral Film Containing Oxygen and Silver Nanoparticles

E. I. Konstantinova, B. F. Minaev, A. V. Tsibul’nikova, R. Yu. Borkunov, more

Optics and Spectroscopy > 2018 > 125 > 6 > 874-881

Electronic and vibrational energy transfer processes taking place in molecular complexes in a polymer are investigated under dual-wavelength (visible at λ = 532 nm and IR at wavelength λ = 10.6 μm) laser photoexcitation of eosin molecules (С = 4 × 10^–4 М) in air and without it (р ≈ 10^–4 Torr) in thin polyvinyl butyral (PVB) films containing silver nanoparticles (R ≈ 36 nm) prepared by laser ablation...

article

The Electronic Structure and Spectra of Triphenylamines Functionalized by Phenylethynyl Groups

G. V. Baryshnikov, V. A. Minaeva, B. F. Minaev, M. Grigoras

Optics and Spectroscopy > 2018 > 124 > 1 > 57-64

We study the features of the electronic structure and the IR, UV, and visible spectra of a series of triphenylamines substituted with phenylethynyl groups. The analysis is performed at the level of the density functional theory (DFT) and its nonstationary version in comparison with the experimental data of IR and electron spectroscopy. It is shown that, in the excited state, there is a change in the...

article

Influence of Molecular Oxygen on Ortho-Para Conversion of Water Molecules

R. R. Valiev, B. F. Minaev

Russian Physics Journal > 2017 > 60 > 3 > 485-493

The mechanism of influence of molecular oxygen on the probability of ortho-para conversion of water molecules and its relation to water magnetization are considered within the framework of the concept of paramagnetic spin catalysis. Matrix elements of the hyperfine ortho-para interaction via the Fermi contact mechanism are calculated, as well as the Maliken spin densities on water protons in H₂O and...

article

Synthesis and luminescent properties of copper(I) complexes with 3-pyridin-2-yl-5-(4-R-phenyl)-1H-1,2,4-triazoles

A. N. Gusev, V. F. Shul’gin, B. F. Minaev, G. V. Baryshnikov, more

Russian Journal of Inorganic Chemistry > 2017 > 62 > 4 > 423-430

A series of heteroligand copper(I) complexes with 3-pyridin-2-yl-5-(4-R-phenyl)-1H-1,2,4-triazoles (R = H, CH₃, CH₃O) and PPh₃ of general composition CuIL(PPh₃) have been synthesized and studied. The compounds have been characterized by elemental analysis, IR spectroscopy, and diffusion reflectance spectra. The structure of the complex with 3-pyridin-2-yl-5-phenyl-1H-1,2,4-triazole has been determined...

article

Comparative study of the structural and spectral properties of tetraaza- and tetraoxaannelated tetracirculenes

V. A. Minaeva, N. N. Karaush, B. F. Minaev, G. V. Baryshnikov, more

Optics and Spectroscopy > 2017 > 122 > 4 > 523-540

The IR spectrum of a recently synthesized tetraaza[8]circulene (4N) molecule has been investigated and completely interpreted based on the calculation of the molecular structure and force field within the density functional theory (DFT) using the B3LYP/6-311G(d,p) method. The calculation has also successfully explained the X-ray diffraction data. The same method has been used to calculate the tetraoxa[8]circulene...

article

Calculation of the optical spectra of the copper(I) complex with triphenylphosphine, iodine, and 3-pyridine-2-yl-5-phenyl-1H-1,2,4-triazole by the DFT method

V. A. Minaeva, B. F. Minaev, G. V. Baryshnikov

Optics and Spectroscopy > 2017 > 122 > 2 > 175-183

The IR and UV spectra of the [CuIL(PPh₃)] complex (PPh₃ = triphenylphosphine, L = 3-pyridine- 2-yl-5-phenyl-1Н-1,2,4-triazole) have been analyzed in detail within the density functional theory (DFT) and its time-dependent version TD DFT. The standard functional B3LYP and sets of basis orbitals 6-311G(d,p) and Lanl2DZ are used for the atoms of the elements of periods I and II and for the iodine atom,...

article

Analysis of the electronic, IR, and ¹H NMR spectra of conjugated oligomers based on 4,4'-triphenylamine vinylene

G. V. Baryshnikov, V. A. Minaeva, B. F. Minaev, V.-H. Sun, more

Optics and Spectroscopy > 2016 > 121 > 3 > 348-356

Two types of conjugated oligomers based on 4,4'-triphenylamine vinylene have been synthesized and characterized by the methods of IR, UV–visible, and ¹H NMR spectroscopy. The corresponding spectra have also been simulated theoretically at the density functional theory level with application of the B3LYP and BMK hybrid exchange-correlation functionals. A comparative analysis of the experimental and...

article

Ab initio investigation of electric and magnetic dipole electronic transitions in the complex of oxygen with benzene

R. R. Valiev, B. F. Minaev

Journal of Molecular Modeling > 2016 > 22 > 9 > 1-8

The electric dipole transitions between pure spin and mixed spin electronic states are calculated at the XMC-QDPT2 and MCSCF levels of theory, respectively, for different intermolecular distances of the C₆H₆ and O₂ collisional complex. The magnetic dipole transition moment between the mixed-spin ground (“triplet”) and the first excited (“singlet”) states is calculated by quadratic response at MCSCF...

article

Quantum-chemical study of the structure and magnetic properties of mono- and binuclear Cu(II) complexes with 1,3-bis(3-(pyrimidin-2-yl)-1H-1,2,4-triazol-5-yl)propane

A. T. Baryshnikova, B. F. Minaev, G. V. Baryshnikov, W. -H. Sun

Russian Journal of Inorganic Chemistry > 2016 > 61 > 5 > 588-593

On the basis of X-ray crystallographic data on molecular copper complexes with 1,3-bis(3-(pyrimidin-2-yl)-1H-1,2,4-triazol-5-yl)propane, quantum-chemical optimization of their equilibrium structure has been performed by the density functional theory method with subsequent analysis of the electron density distribution by Bader’s atoms in molecules method and g-factor anisotropy calculation. The topological...

article

Ab Initio Study of Electronic States of Astrophysically Important Molecules

R. R. Valiev, A. A. Berezhnoy, B. F. Minaev, V. E. Chernov, more

Russian Physics Journal > 2016 > 59 > 4 > 536-543

A study of electronic states of LiO, NaO, KO, MgO, and CaO molecules has been performed. Potential energy curves of the investigated molecules have been constructed within the framework of the XMC-QDPT2 method. Lifetimes and efficiencies of photolysis mechanisms of these monoxides have been estimated within the framework of an analytical model of photolysis. The results obtained show that oxides of...

article

Electroluminescence of Halogen Complexes with Monovalent Copper: OLED Devices and DFT Modeling

R. R. Valiev, B. F. Minaev, R. M. Gadirov, E. N. Nikonova, more

Russian Physics Journal > 2016 > 58 > 9 > 1205-1211

Spectroscopic characteristics of complexes of Cu[I] ion with halogens synthesized by the TDDFT/CAM-B3LYP method are studied. It is shown that S0 → S1 and S0 → T1 electronic transitions are excitations with charge transfer. In this case, the electronic transitions proceed from the HOMO, HOMO-1 and HOMO-2 localized on halogen atoms to the LUMO localized on a ligand. The matrix elements of spin-orbit interaction are calculated using the single-electron operator (HSO). Based on these compounds, the organic light emitting diodes have been created. Their current–voltage and current-brightness characteristics are investigated....

article

Analysis of Dissociation—Recombination Processes for the CO₂ Molecule with the Spin—Orbit Coupling Taken into Account

L. B. Ibraguimova, B. F. Minaev

Optics and Spectroscopy > 2016 > 120 > 3 > 345-351

The dissociation CO₂(X ¹Σ) + M → CO(X ¹Σ) + O(³P) + M and recombination CO(X ¹Σ) + O(³P) + M → CO₂(X ¹Σ) + M processes are considered with the spin—orbit coupling taken into account in the ground and several excited states of the CO₂ molecule. Because of the specific features of mutual position of potential energy surfaces of the CO₂ molecule in the ground and...

article

Absolute effective cross sections of ionization of adenine and guanine molecules by electron impact

I. I. Shafranyosh, Yu. Yu. Svida, M. I. Sukhoviya, M. I. Shafranyosh, more

Technical Physics > 2015 > 60 > 10 > 1430-1436

Effective cross sections of the formation of positive ions of nitrous nucleic acids of adenine and guanine are determined by the crossed electron and molecular beam method in the energy interval from the threshold to 200 eV. It is found that the maximal value of the total cross section of adenine ionization is attained at an energy of 90 eV and is equal to (2.8 ± 0.6) × 10^–15 cm². The maximal value...

article

Structure and spectral and luminescence properties of the trinuclear zinc complex with (E)-5-((2,6-diethylphenylimino)methyl)-2-methylquinolin-8-ol: Experimental and DFT study

A. T. Baryshnikova, B. F. Minaev, G. V. Baryshnikov, Wen-Hua Sun

Russian Journal of Inorganic Chemistry > 2015 > 60 > 12 > 1560-1567

Quantum chemical optimization of the equilibrium structure of the trinuclear zinc complex with (E)-5-((2,6-diethylphenylimino)methyl)-2-methylquinolin-8-ol at the density functional theory level followed by Bader analysis of the electron density distribution function was performed on the basis of X-ray diffraction data for the molecular crystals of the complex. Interpretation of the topological parameters...

article

Features of terahertz adsorption and Raman scattering of mineralocorticoid hormones

V. A. Minaeva, O. P. Cherkasova, B. F. Minaev, G. V. Baryshnikov, more

Bulletin of the Russian Academy of Sciences: Physics > 2015 > 79 > 9 > 1196-1201

The steroid hormones corticosterone, deoxycorticosterone, deoxycorticosterone acetate, and corticosterone acetate are investigated by means of pulsed terahertz spectroscopy and Raman spectroscopy. Equilibrium molecular geometries and vibrational spectra are calculated using the B3LYP density functional method in the 6-31G(d) basis. The observed spectral features are correlated to the calculated type...

article

Temperature effects in low-frequency Raman spectra of corticosteroid hormones

V. A. Minaeva, B. F. Minaev, G. V. Baryshnikov, N. V. Surovtsev, more

Optics and Spectroscopy > 2015 > 118 > 2 > 214-223

Experimental Raman spectra of the corticosteroid hormones corticosterone and desoxycorticosterone are recorded at different temperatures (in the range of 30–310 K) in the region of low-frequency (15–120 cm ⁻¹ ) vibrations using a solid-state laser at 532.1 nm. The intramolecular vibrations of both hormones are interpreted on the basis of Raman spectra calculated by the B3LYP/6-31G(d)...

article

The effect of a heteroatom on the structure and vibrational spectra of Heteroannulated tetraphenylenes

V. A. Minaeva, G. V. Baryshnikov, B. F. Minaev

Optics and Spectroscopy > 2015 > 119 > 4 > 620-632

Based on calculations by the DFT method, we have theoretically compared IR absorption and Raman spectra of tetraoxa[8]circulene (4O) and its analogs that contain sulfur (4S) and selenium (4Se) atoms. Calculations have shown that the structure of investigated molecules and observed shifts of similar vibrations in their IR and Raman spectra are interrelated. We have constructed correlation schemes of...

article

Quantum-chemical investigation of the structure and electronic absorption spectra of symmetric triphenylamine oligomers conjugated to vinylene, imine, azine, and ethynylene groups

E. V. Stromylo, G. V. Baryshnikov, B. F. Minaev, M. Grigoras

Optics and Spectroscopy > 2015 > 118 > 5 > 703-710

Based on the density functional theory (DFT) and using the B3LYP and BMK hybrid exchange-correlation functionals, we have studied the structure and electronic-spectral properties of some triphenylamine oligomers that contain various π-electron spacers of end groups and that are of interest as electro- and photoactive materials. Good agreement between calculation results and experimental data on absorption...

article

Spin-orbit coupling and dissociation of CO₂ molecules

L. B. Ibraguimova, B. F. Minaev, I. S. Irgibaeva

Optics and Spectroscopy > 2014 > 117 > 5 > 695-702

Potential surfaces of the CO₂ molecule for the ground and excited ³ B ₂, ¹ B ₂ electronic states are calculated by quantum chemistry methods. The calculation of the spin-orbit coupling in the molecule shows a large the matrix element, which removes the prohibition for the dissociation-recombination process CO₂(X ¹Σ) + M ↔ CO(X ¹Σ) + O(³ P) + M. The barrier on the potential curve for ³ B ₂, the energy...

article

A study of the role played by the Hartree-Fock orbital exchange in the formation of the energy of the first singlet charge-transfer excited state by the example of JK-62 and JK-201 sensitizing dye molecules

G. V. Baryshnikov, B. F. Minaev, A. A. Slepets, V. A. Minaeva

Optics and Spectroscopy > 2014 > 116 > 3 > 431-437

Based on the time-dependent density functional theory with the use of the functionals B3LYP, B97-2, BHandHLYP, BMK, MPWB1K, PBE1W, PBE1PBE, τ-HCTHh, and TPSS in the 6–31G(d) basis set of atomic orbitals, we have performed a quantum-chemical investigation of electronic and spectral properties of JK-62 and JK-201 bis-dimethylfluorenyl dye sensitizers for Grätzel photoelectric converters. In terms of...

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INFONA - science communication portal

Search results for: B. F. Minaev

Dynamics of Thermoluminescence under Dual-Wavelength Vis–IR Laser Excitation of Eosin Molecules in a Polyvinyl Butyral Film Containing Oxygen and Silver Nanoparticles

The Electronic Structure and Spectra of Triphenylamines Functionalized by Phenylethynyl Groups

Influence of Molecular Oxygen on Ortho-Para Conversion of Water Molecules

Synthesis and luminescent properties of copper(I) complexes with 3-pyridin-2-yl-5-(4-R-phenyl)-1H-1,2,4-triazoles

Comparative study of the structural and spectral properties of tetraaza- and tetraoxaannelated tetracirculenes

Calculation of the optical spectra of the copper(I) complex with triphenylphosphine, iodine, and 3-pyridine-2-yl-5-phenyl-1H-1,2,4-triazole by the DFT method

Analysis of the electronic, IR, and ¹H NMR spectra of conjugated oligomers based on 4,4'-triphenylamine vinylene

Ab initio investigation of electric and magnetic dipole electronic transitions in the complex of oxygen with benzene

Quantum-chemical study of the structure and magnetic properties of mono- and binuclear Cu(II) complexes with 1,3-bis(3-(pyrimidin-2-yl)-1H-1,2,4-triazol-5-yl)propane

Ab Initio Study of Electronic States of Astrophysically Important Molecules

Electroluminescence of Halogen Complexes with Monovalent Copper: OLED Devices and DFT Modeling

Analysis of Dissociation—Recombination Processes for the CO₂ Molecule with the Spin—Orbit Coupling Taken into Account

Absolute effective cross sections of ionization of adenine and guanine molecules by electron impact

Structure and spectral and luminescence properties of the trinuclear zinc complex with (E)-5-((2,6-diethylphenylimino)methyl)-2-methylquinolin-8-ol: Experimental and DFT study

Features of terahertz adsorption and Raman scattering of mineralocorticoid hormones

Temperature effects in low-frequency Raman spectra of corticosteroid hormones

The effect of a heteroatom on the structure and vibrational spectra of Heteroannulated tetraphenylenes

Quantum-chemical investigation of the structure and electronic absorption spectra of symmetric triphenylamine oligomers conjugated to vinylene, imine, azine, and ethynylene groups

Spin-orbit coupling and dissociation of CO₂ molecules

A study of the role played by the Hartree-Fock orbital exchange in the formation of the energy of the first singlet charge-transfer excited state by the example of JK-62 and JK-201 sensitizing dye molecules

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