Khmelnitskii Cherkassy National University

Cherkasy, Ukraine

Khmelnitskii Cherkassy National University

Cherkasy, Ukraine
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Baryshnikov G.V.,Khmelnitskii Cherkassy National University | Minaev B.F.,Khmelnitskii Cherkassy National University | Minaev B.F.,KTH Royal Institute of Technology | Minaeva V.A.,Khmelnitskii Cherkassy National University | And 2 more authors.
Optics and Spectroscopy (English translation of Optika i Spektroskopiya) | Year: 2012

On the ground of functional theory with the B3LYP and BMK functionals, we have studied the structure and optical properties of a truxene dye sensitizer S5 for photoelectric transducers. Based on the calculations of the vertical excitations energy of the dye molecule and accounting the influence of the solvent, we have revealed a positive solvatochromic effect that is weak compared to results obtained in the vacuum approximation. We have studied new features describing stabilization of the planar structure of the cyanothiophene-acrylic fragment of the S5 dye. © 2012 Pleiades Publishing, Ltd.


Bryukhanov V.V.,Immanuel Kant Baltic Federal University | Minaev B.M.,Khmelnitskii Cherkassy National University | Tsibul'nikova A.V.,Immanuel Kant Baltic Federal University | Slezhkin V.A.,Kaliningrad State Technical University
Optics and Spectroscopy (English translation of Optika i Spektroskopiya) | Year: 2015

We have studied exchange processes in contact complexes of triplet eosin molecules with oxygen molecules in the triplet (3Σg−) and singlet (1Δg) states in thin polyvinylbutyral films in the presence of gold nanoparticles. Upon resonant excitation of surface plasmons in gold nanoparticles into the absorption band of eosin molecules-singlet oxygen sensitizers-we have obtained an increase in the intensity of the delayed fluorescence and an increase in the lifetime of the dye with simultaneous quenching of the luminescence of singlet oxygen. The kinetics of the delayed fluorescence of the dye as a result of singlet-triplet annihilation of triplet eosin molecules with singlet oxygen molecules has been investigated. To compare theoretical and experimental data, we have numerically simulated energy transfer processes. Rate constants of energy transfer and of singlet-triplet annihilation, as well as quenching constants of triplet states of the dye by molecular oxygen, have been calculated. Luminescence quantum yield 1Δg of polyvinylbutyral has been estimated. We have analyzed quantum-chemically electronic mechanisms of singlet-triplet annihilation of oxygen and eosin. © 2015, Pleiades Publishing, Ltd.


Poshelyuzhnaya M.A.,KhmelNitskii Cherkassy National University | Litvin V.A.,KhmelNitskii Cherkassy National University | Galagan R.L.,KhmelNitskii Cherkassy National University | Minaev B.F.,KhmelNitskii Cherkassy National University
Russian Journal of General Chemistry | Year: 2014

Semiempirical calculations by the PM3 method were used to optimize the structural fragments of the precursors of synthetic humic and fulvic acids. Changes in the thermodynamic parameters (enthalpy of formation, entropy, and Gibbs energy) were determined and a conclusion was drowm if the postulated processes are thermodynamically possible. © 2014 Pleiades Publishing, Ltd.


Minaeva V.A.,Khmelnitskii Cherkassy National University | Minaev B.F.,Khmelnitskii Cherkassy National University | Baryshnikov G.V.,Khmelnitskii Cherkassy National University | Kopylova T.N.,Tomsk State University | And 2 more authors.
Russian Journal of General Chemistry | Year: 2011

A study of the structure and spectral properties of the compound (E)-2-({2-[3-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]phenylimino}methyl)phenol and its binuclear complex with zinc was carried out by the quantum-chemical calculations at a level of density functional theory. Within the framework of the time-dependent density functional theory were calculated electron spectra of both compounds, which gave good agreement with experiment, and was revealed the nature of the absorption bands in the visible and near UV region taking into account the solvent effect. Complete interpretation of the absorption bands in the infrared spectra of the complex and protonated ligand was given, and the frequency shift and changes in the intensities of IR bands of the ligand at the complex formation were analyzed. © 2011 Pleiades Publishing, Ltd.


Baryshnikov G.V.,Khmelnitskii Cherkassy National University | Minaev B.F.,Khmelnitskii Cherkassy National University | Minaeva V.A.,Khmelnitskii Cherkassy National University
Optics and Spectroscopy (English translation of Optika i Spektroskopiya) | Year: 2011

The structure and spectral properties of two organic ruthenium complexes used as sensitizing dyes for solar batteries (well-known N3 dye and its selenophene-conjugated analogue C105 ([Ru(bpy)(bpy-sef)(COOH) 2(NCS)2] (bpy = 2,2'-bipyridine, bpysef = 4,4'-bis(5-hexylselenophene-2-yl)2,2'-bipyridine)) are comparatively studied within the density functional method. It is shown that the conjugation of the bipyridine ligand with selenophene affects the electronic structure of the C105 dye. A multilevel model for interpreting the electronic spectra of dyes is proposed based on the analysis of the shapes of molecular orbitals. The nature of the absorption bands of these ruthenium complexes in the region of 300-800 nm is explained. It is found that, in the polar acetonitrile solvent, these dyes are negatively solvatochromic, which agrees with the current classical views on the effect of the solvent on the shape of electronic absorption spectra of related compounds. © Pleiades Publishing, Ltd., 2011.


Smalius V.V.,KhmelNitskii Cherkassy National University | Naidan V.M.,KhmelNitskii Cherkassy National University
Russian Journal of General Chemistry | Year: 2011

p-(Buta-1,3-dien-1-ylsulfonyl)benzenesulfonamide reacted with arenediazonium chlorides, 1-aryl-3,3-dimethyltriaz-1-enes, and arenediazonium tetrachlorocuprates(II) in aqueous acetone in the presence of copper(II) chloride to give the corresponding p-(4-aryl-3-chlorobut-1-en-1-ylsulfonyl) benzenesulfonamides. © 2011 Pleiades Publishing, Ltd.


Baryshnikov G.V.,Khmelnitskii Cherkassy National University | Minaev B.F.,Khmelnitskii Cherkassy National University | Minaeva V.A.,Khmelnitskii Cherkassy National University
Russian Journal of General Chemistry | Year: 2011

The equilibrium geometry and energy parameters of the complexes of Ca 2+ and Mg2+ with 5-methyl-2-thioxotiazolidin-4-one (methylidene rhodanine) and its anion in a 1:1 ratio in different conformations were calculated by the quantum-chemical method with the density functional theory on the level of hybrid functional B3LYP in the basis of atomic orbitals 6-31+G(d). The influence of metal ion size on the number of possible isomeric coordinations was indicated. The principles of stabilization and destabilization of the structures depending on their conformations al structure were described. Based on the calculated equilibrium geometry parameters of the complexes conformations the effect of complexation on the structure of rhodanine ligand was elucidated. In the framework of a polarizable continuum the relative stability of the possible tautomeric forms of methylidene rhodanine in water was investigated. A new structure of the methylidene rhodanine anion distinquished by a specific distribution of negative charge is suggested. © 2011 Pleiades Publishing, Ltd.


Minaeva V.A.,Khmelnitskii Cherkassy National University | Baryshnikov G.V.,Khmelnitskii Cherkassy National University | Minaev B.F.,Khmelnitskii Cherkassy National University | Minaev B.F.,CAS Institute of Chemistry
Optics and Spectroscopy (English translation of Optika i Spektroskopiya) | Year: 2015

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 frequency shifts of normal vibrations upon passage from planar 4O circulene to its 4S and 4Se nonplanar analogs. The obtained data are of fundamental interest both from the point of view of specific selection rules and in the context of the novelty of the force field, where the conjugation of the internal and external macrocycles with heteroatoms manifests itself. © 2015, Pleiades Publishing, Ltd.

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