O. B. Tomilin

O. B. Tomilin
Mordovian State University · Department of Chemistry

About

81
Publications
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161
Citations
Citations since 2017
31 Research Items
86 Citations
201720182019202020212022202305101520
201720182019202020212022202305101520
201720182019202020212022202305101520
201720182019202020212022202305101520
Introduction
Skills and Expertise

Publications

Publications (81)
Article
This research article discusses the latest changes within the triangle of higher education system coordination: the state – the market – the academic community, i. e. the changes in the interests of stakeholders. The topicality of this issue lies in the fact that the state of stakeholders’ interests determines the content of the factors of their im...
Article
The presented article discusses the issues of involvement of university leaders in academic activities. The relevance of this problem lies in the fact that at the present day an active transformation of the roles performed by the head of the university is taking place. On the one hand, the traditional rector’s role format, expressed in the formula...
Article
Introduction. The study of organizational culture of Russian companies as a tool of improving production efficiency has been actively carried out since the beginning of the XXI century. In this regard, the study of diagnostics of new characteristics of the organizational culture of enterprises and the prediction of their responds to changes in the...
Article
Full-text available
On the examples of short open carbon nanotubes of armchair type (n,n), forn=3, 4, and zigzag (n,0), for n=5, 6, 7, the influence of themagnitude and direction of the external constant electric field vector ontheir field emission properties was studied. It is shown that the deviationof the field vector from the nanotube axis leads to an increase in...
Article
Full-text available
Universities in Russia are experiencing a dynamic transformation of scientific and educational processes, their structures, and management systems. These changes occur at different rates and levels of transformation; they allow for both positive and negative transformation scenarios. A general trend to develop university’s management systems in the...
Article
The electronic structure of conjugated hydrocarbons and nitrogen-containing nanobelts cyclacene and cyclophenacene types of different diameter method was investigated by DFT B3LYP/6-31G. The two molecular states with a specific localization of the electron density on the structure fragments of nanobelts (emission orbitals EMO) was found in the ener...
Article
The synthesis of carbon nanotubes (CNT), with substitution of the part carbon atoms by nitrogen atoms, stimulates the study of the CNT modification method effect on the emission properties. In this paper, the model CNTs of chirality (n,0) and (n,n) with two methods of substitution of carbon atoms by nitrogen atoms (regular substitution (prismatic m...
Article
Full-text available
Introduction. The authors tackle the topical problem of assessing the conflict level between subidentical groups: “management academics” (professors and lectures staff) and “academic managers” (administrative managing staff). The aim of the paper is to construct a new method of quantitative assessment of the conflict level between professional grou...
Article
Reaction of stable electron-excessive radicals with oxygen is aided by preliminary one-electron transfer between them. The rearrangements of the formed oxide radicals are governed by their nature and by electronic characteristics of the reacting atoms. In the reactions occurring in a “cage” of the solvent molecules the energy of exothermic stages m...
Article
The article analyzes changes in the profile of organizational culture of an average Russian university during the last 13 years (2003–2016), diagnosed with the use of OCAI methods. The research base of the article consists of poll results obtained by the authors in 2003–2005 and 2016. It is shown that during that period of time Russian higher educa...
Article
Full-text available
В статье проанализированы изменения профиля организационной культуры усреднённого российского университета за последние 13 лет (2003-2016 гг.). Исследовательскую базу статьи составили материалы опросов, проведённых авторами в 2003-2005 и в 2016 гг. Показано, что в деятельности российской высшей школы в течение исследуемого интервала времени происхо...
Article
It has been shown that the cyclization of the indolylenaminoketones prepared from substituted 5-aminoindoles, which is carried out according to the mechanism of electrophilic substitution, is an orbitally controlled interaction. The formation of pyrroloquinolines with a linear or angular structure is determined by the values of the electronic popul...
Article
The article shows the possibility of target modifying the prismatic single-walled carbon nanotubes (SWCNTs) by regular chemisorption of fluorine atoms in the graphene surface. It is shown that the electronic properties of prismatic SWCNT modifications are determined by the interaction of π- and ρ(in-plane)-electron conjugation in the carbon-conjuga...
Article
A series of barium gallium-germanate glasses (84-х) GeO2–14BaO–2Ga2O3–x Bi2O3 (х = 0; 0,1; 1; 3; 5 mol%) was synthesized by crucible technology. It was revealed that the appearance of a BaGe4O9 crystalline phase took place after additional thermal treatment of the glass samples. The structural and optical properties of the glasses and glass-ceramic...
Article
Substitution of the nitro group for methyl in the position 4 of the picrylic fragment of 1-(2,4,6-trinitrophenyl)-2,2-diphenylhydrazyl increases the relative stability of hydrazyl radical in reaction with CH-acids. The reaction rate of 1-(2,4,6-trinitrophenyl)-2,2-diphenylhydrazyl with acetylacetone and ethyl acetoacetate is described with equation...
Article
The presence of electron-donor substituents in the phenyl ring at the atom С³ of the tetrazinyl ring increases, and of electron-acceptor substituents reduces the reaction rate of 1,5-diphenyl-3-arylverdazyl radicals with СН-acids. The reaction is described with a kinetic equation of the second order with respect to verdazyl, the process rate is det...
Article
Model has been suggested of quantitative estimation of steric hindrances value in the reaction of free organic radicals based on building sterical spheres with the radii equal the distances from the reaction sites to the valence-unsaturated atoms of the molecule with accounting for their population with the atoms of the molecular system. Simultaneo...
Article
The regular adsorption of fluorine atoms on the surfaces of single-walled carbon nanotubes along their cylindrical axes leads to a modification of cylindrical carbon skeletons of these single-walled carbon nanotubes into carbon skeletons that have a nearly “anti-prismatic” shape (anti-prismatic modifications). In the faces of these modified single-...
Article
An examination of the peculiarities of ρρ-electron conjugation of carbon atoms in spherical (fullerenes) and cylindrical (single-walled carbon nanotubes) molecular systems was performed using an analysis of topological isomerism of [N]-annulenes. It was demonstrated that a ρρ-electron conjugation has a stabilizing effect with respect to a ππ-electr...
Article
The regular adsorption of fluorine atoms on surfaces of single-walled carbon nanotubes along their axes can lead to a modification of cylindrical carbon cores of these single-walled carbon nanotubes to carbon cores that have a nearly prismatic shape (prismatic modification). In faces of these modified single-walled carbon nanotubes, there can arise...
Chapter
Based upon the semi-empirical AM1 method, we have modelled the adsorption of a single hydrogen atom onto the outer surfaces of single-walled zigzag boron nitride nanotubes. Our calculations suggest that the H atom is adsorbed over N and B sites and predict that the adsorption on the top of the former is energetically more favorable than on the top...
Article
The chernisorption problem of a single fluorine atom on the outer surface of zigzag single-walled carbon nanotubes (SWCNTs) is treated within the Anderson-Newns approach, which takes account of the intra-atomic electron interaction on the adatom. We demonstrate systematic trends in the chemisorption energy Delta E of a fluorine atom as a function o...
Article
The conditions of formation of local states in the energy spectra of semi-infinite carbon nanotubes with regularly arranged atoms adsorbed on the outer surface are studied in the π-electron approximation. The influence of the adsorption type (physical and chemical), the donor-acceptor properties of adsorbed atoms, their concentration on the graphen...
Article
We have calculated the dispersive behavior of the third‐order nonlinear susceptibility χ (−ω3; ω1, ω1, −ω2) in single‐wall carbon nanotubes (SWCNTs) responsible for optical frequency mixing of the form ω3 = 2ω1 − ω2. The dispersive resonance of χ (−ω3; ω1, ω1, −ω2) is shown to occur when the frequency ω3 = 2ω1 − ω2 is generated near the band gap of...
Article
A theory of chemisorption relevant to individual atoms on the outer surface of zig–zag single-walled carbon nanotubes (SWCNTs) and based on an Anderson–Newns-type model is presented with specific reference to the adsorption of hydrogen atoms. It is shown that the chemisorption energy ΔE displays a nontrivial dependence on the nanotube radius R, osc...
Article
A modification is proposed to the simple tight-binding (TB) model in a slab formulation for calculating the photoemission from valence band quantum-well states (QWS) in ultra-thin metallic films. In our approach the on-cite and hopping parameters of the model are treated as a function of film thickness in order to yield the correct binding energies...
Article
Molecules of pyrroloquinolines with linear and angular structures have been studied by quantum-chemical methods. The different rules which govern the electronic absorption spectra of these isomers are determined by the different nature of the conjugated structures of the fragments in linear and angular pyrroloquinolines.
Article
In the framework of the MNDO method, the potential energy surface for linear heteroatomic clusters of mercury and zinc has been studied. The results correlate well with the previous suggestion concerning the stabilization modes of mercury and zinc clusters of various spatial configurations. The effect of mutual arrangement of metal atoms and ligand...
Article
The potential energy surface (PES) of bulky mercury clusters with n = 4-6 (n is the number of atoms) was studied in the framework of the MNDO method. It is shown that the bonding character of the highest occupied molecular orbital is one of the conditions providing the relative stability of such systems. The possibility of generating this electroni...
Article
Full-text available
The temperature dependence of the ESR spectra of the radical-cations of the N-derivatives of phenothiazine were studied in the range of 200-393 K (o-xylene). It was established that at temperatures of 323-333 K the nature of the HFS varies from doublet to quartet with approximate intensity ratios of 1:2:2:1, and this transformation is irreversible....
Article
Stabilization of cyclic mercury clusters is discussed using the MNDO method. The bonding character of the highest occupied molecular orbital is shown to be one of the essential criteria of the relative stability of these systems. This criterion max be satisfied by structures with both direct and indirect (via the bridging chlorine atoms) bonding of...
Article
For the core pseudopotential (CP) model constructed in terms of Bonifacic-Huzinaga nonlocal CP theory, parameters of the local component of CP are calculated for the second-and third-row elements. The resulting CP are associated with the Coulomb, exchange, and correlation potentials created by the nuclear charge and electron density of the core ele...
Article
The concept of regioorientation is proposed for the annelation of the pyridine ring with the participation of 5-, 6-, and 7-aminoindoles. The conclusions based on the experimental data are supported by quantum-chemical calculations.
Article
The problem of stabilization of linear mercury clusters with acceptor ligands coordinated along the symmetry axis of the cluster is discussed in terms of the MNDO method. It is shown that stable four-membered rings Hg2Cl2 may be formed. It is proposed that the structure of linear mercury clusters with side coordination of ligands be described as th...
Article
The magnetic moment of an electron gas in a three-dimensional quantum well is studied. It is shown that two kinds of oscillations arise: oscillations caused by a change of the magnetic field strength and those caused by a change in the field direction.
Article
An ab initio model of core pseudopotential is developed within the framework of the Bonifacic-Huzinaga nonlocal core pseudopotential. It is shown that pseudopotential parameters can be obtained directly from Hartree-Fock equations taking into account correlation effects without any adjustment parameters. The resulting parameters are basis-independe...
Article
The magnetic properties of 1,3,5-triphenylverdazyl and 6-ethynyl-1,3,5-triphenylverdazyl were studied by the Faraday and Thorpe-Samtfle methods in the temperature and magnetic field ranges 100-300 K and 100-3000 Oe, respectively. Magnetic susceptibility was found to depend heavily on the structural parameters of the molecules forming the organic cr...
Article
3, 7-Bis(1-phenyl-3-hydroxytriazenyl)phenothiazine has been synthesized from phenothiazine. This compound decomposes to phenyl radicals, nitrogen and 3, 7-bisnitrosophenothiazine under the influence of nitroso compounds and oxidizing agents (PbO2, Ag2O). The reaction of bishydroxytriazenylphenothiazene with 2, 4, 6-tribromonitrosobenzene has been s...
Article
The electronic structure of an infinite one-dimensional polyene chain bearing periodically arranged phenyl side groups is calculated using the Green function method within a tight-binding (Hückel) model. It is shown that the side groups have a striking effect on the energy band structure: they split the energy bands of the polyene chain into a set...
Article
Shubnikov-de Haas oscillations in quasi-one-dimensional nanostructures (carbon nanotubes and quantum channels) are investigated. It is shown that two types of aperiodic oscillations arise in such systems: oscillations involving a change in the strength of the magnetic field, and oscillations involving a change in the angle of inclination of the fie...
Article
The reaction of N-substituted phenothiazines with certain acceptors (halogenated solvents CHCl3, CH2Br2, CCl4, o-chloranil, AlCl3, SnCl4, concentrated H2SO4, concentrated HNO3 in HClO4) has been studied by EPR spectroscopy. The hyperfine structure in the EPR spectra of the cation radicals is analyzed. To interpret the EPR spectra obtained in terms...
Article
ESR spectroscopy was used to study the interaction of several N-substituted phenothiazines with halogencontaining solvents (CCl4, CHCl3, CH2Br2). The dissolution of phenothiazines in these solvents was found to be associated with an ESR signal indicating the presence of an oxidation-reduction reaction in which the halogen-containing compounds act a...
Article
The problem of stabilizing the linear clusters of mercury by terminal groups is discussed in terms of the MNDO method for the following model and real compounds: Hgn (I), HgnCl2 (II) and Hgn(AlCl4)2 (III) with n=2–4. It is shown that the terminal acceptor groups stabilize the linear mercury chains. It is established that in systems (II) and (III),...
Article
An algorithm for the construction of canonical numeration of graph vertices for any labeled graph based on the usage of projection operators is described. Some examples are considered.
Article
N-Propargyl derivatives of 3-thiocyanato-, 2-chloro-, and 7-thiocyanato-2-chlorophenothiazines have been synthesized. Their capability for one-electron oxidation, forming cation radicals, has been investigated. EPR spectra of cation radicals obtained by different methods have been examined.
Article
The spectral characteristics of symmetric matrices with real elements have found broad application in different areas of graph theory, theoretical physics, theoretical chemistry, and other scientific fields. In this paper, we show how some of these quantities can be used to search for the symmetry elements of matrices such as are used, in quantum c...
Article
It may be noted that the presence of local states (discrete energy levels) in the electronic spectra of macrosystems may be related both to the breakdown of periodicity (a terminal group of a different type) and to the properties of the repeating elementary fragment itself (systems without breakdown of periodicity) in the macromolecules. Local stat...
Article
1. The concept of degradation indices is introduced into the Huckel π-electron approximation treatment of conjugated systems, and the values of these indices used for comparative studies of various unsaturated molecule degradation schemes. 2. Theoretical thermodynamic stability sequences obtained for certain hydrocarbons and heteroatomic molecules...
Article
1. A method was proposed for the determination of the effective Hamiltonian, on the basis of the ionization potentials of the molecule. 2. An interpretation was given for the elements of the matrix þ permitting their application to the explanation of the mechanism of chemical reactions. 3. A linear relationship was established between the logarithm...
Article
1. The distribution of the average values of theπ-electronic charges on the atoms and the order of the bonds in the macromolecules corresponds qualitatively to the molecular diagrams of the isolated elementary fragments. 2. In the transition from an isolated elementary fragment to a macrosystem in polyheterocyclic compounds, the degree of participa...
Article
The cyclic model of Bloch is usually employed for the investigation the 7r -electronic spectrum of macromolecules in the Htiekel approximation. In this model the energy matrix H( l ) of the macromolecule M l , consisting of a finite but fairly large number of elementary fragments S (M l = S-i-S-]l-a-S)' is approximated by an infinite periodic matri...
Article
Linear relations were established between the free valence index and the stabilization energy of the atom.
Article
1.1. A method was proposed for refining the interatomic distances within the scope of the semiempirical MO LCAO method as the stretching approximation.A method was proposed for refining the interatomic distances within the scope of the semiempirical MO LCAO method as the stretching approximation. 2.2. The method in the case of two sets of molecules...
Article
1. The energy characteristics of 33 macromolecules (π-electronic spectrum, π-electronic energy, energy gap, ionization potential, and electron affinity) were found by the MO LCAO method in the π-electronic approximation of Huckel. 2. For all the macromolecules studied, in comparison with the system of isolated fragments corresponding to them, there...

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