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  1. No Access

    Article

    Sodium-Stabilized Hexagonal Borophene: Structure, Stability, and Electronic and Mechanical Properties

    The crystalline form of sodium-doped hexagonal borophene (B2Na2) has been studied using DFT calculations. The calculations predict the dynamic stability of B2Na2 whose structure is a flat honeycomb boron sheet sa...

    D. V. Steglenko, T. N. Gribanova, R. M. Minyaev… in Russian Journal of Inorganic Chemistry (2023)

  2. No Access

    Article

    Computer Design of Two-Dimensional Monolayers with Octahedral 1,6-Carborane Units

    The structure and properties of two-dimensional monolayers composed of 1,6-carboranes have been studied by means of density functional theory calculations with periodic boundary conditions. Calculations of the...

    D. V. Steglenko, S. A. Zaitsev, R. M. Minyaev… in Russian Journal of Inorganic Chemistry (2019)

  3. No Access

    Article

    Computer Modeling of Extended PnX3n + 2 Chains (X = F, Cl)

    Quantum-chemical calculations of extended nonmetal chains of general formula PnX3n + 2 (X = F, Cl) and the corresponding infinite chains -(PX3−PX3)∞- have been performed. It has been shown that all high-symmetry ...

    S. A. Zaitsev, D. V. Steglenko, R. M. Minyaev… in Russian Journal of Inorganic Chemistry (2019)

  4. No Access

    Article

    Boron, carbon, and aluminum supertetrahedral graphane analogues

    The electronic and spatial structures of carbon, boron, and aluminum supertetrahedrane models of graphane have been studied by means of density functional theory methods in the supermolecular approximation (B3...

    D. V. Steglenko, S. A. Zaitsev, I. V. Getmanskii… in Russian Journal of Inorganic Chemistry (2017)

  5. No Access

    Article

    Computational modeling of LD LISC and LIESST rearrangements of a Fe(II) complex with phenanthroline modified by photochromic chromene

    Quantum-chemical study (B3LYP*/6-311++G(d,p)) has shown that the Fe(II) complex containing the phenanthroline ligand with annelated chromene and dihydrobis(pyrazol-1-yl)borate anions is able to exhibit thermal...

    A. A. Starikova, D. V. Steglenko, A. G. Starikov, V. I. Minkin in Doklady Chemistry (2016)

  6. No Access

    Article

    Quantum chemical study of the self-assembly of tetrathiacalix[4]arenes and their oxygen analogs functionalized by hydrazide groups

    The self-assembly of tetrathiacalix[4]arene and tetraoxacalix[4]arene molecules functionalized by hydrazide groups was studied by DFT calculations at B3LYP/6-31G(d,p) level. The calculations were performed for...

    D. V. Steglenko, I. S. Ryzhkina, A. I. Konovalov… in Russian Chemical Bulletin (2016)

  7. No Access

    Article

    Experimental and quantum chemical study of the reactions of 2-methyloxirane with 5-alkyl-6-(2,6-dihalobenzyl)-2-thioxo1,2-dihydropyrimidine-4(3H)-one derivatives

    The reactions of 5-alkyl-6-(2,6-dihalobenzyl)-2-thioxo-1,2-dihydropyrimidin-4(3H)-one with 2-methyloxirane in an alkaline medium afforded uracil and 2-[(2-hydroxyprop-1yl)sulfanyl]pyrimidin-4(3H)-one derivatives....

    A. S. Yablokov, D. V. Steglenko, E. A. Ruchko, M. B. Nawrozkij… in Russian Chemical Bulletin (2015)

  8. No Access

    Article

    Self-association of α-tocopherol: a computer simulation

    Self-association of α-tocopherol molecules in the gas phase was simulated using quantum chemical calculations in the B3LYP/6-31G(d,p)/6-31G(d) approximation. The influence of electric field on the energy chara...

    D. V. Steglenko, I. S. Ryzhkina, A. I. Konovalov… in Russian Chemical Bulletin (2014)

  9. No Access

    Article

    Reaction of 3-Alkynylquinoxaline-2-carbonitriles with Sodium Azide: an Experimental and Theoretical Study

    The reaction of 3-alkynylquinoxaline-2-carbonitriles with sodium azide in DMF at 60 °C leads to the formation of 4,5-disubstituted 2H-1,2,3-triazoles in 38-82% yields. The analogous reaction in toluene in the ...

    A. S. Tyaglivy, D. V. Steglenko, A. V. Gulevskaya in Chemistry of Heterocyclic Compounds (2013)

  10. No Access

    Article

    DFT study of the effect of carbitol on the mechanism of aminolysis of 6-methyl-2-(methylsulfanyl)pyrimidin-4(3H)-one

    The effect of carbitol as solvent on the mechanism of aminolysis of 6-methyl-2-(methylsulfanyl)-pyrimidin-4(3H)-one with propylamine was studied at the DFT B3LYP/6–311++G** level. The reaction in the absence of c...

    D. V. Steglenko, M. B. Navrotskii, B. S. Orlinson… in Russian Journal of Organic Chemistry (2013)

  11. No Access

    Article

    Intramolecular π-complexes based on nitroaryl derivatives of furotroponimine: structure and stereodynamics

    Neutral aromatic electrophiles, such as trinitrobenzene and dinitrobenzofuroxane, covalently bound to the furotroponimine moiety form intramolecular through-space charge-transfer π-complexes both in solution a...

    V. I. Minkin, A. V. Tkachuk, M. E. Kletskii, D. V. Steglenko… in Russian Chemical Bulletin (2013)

  12. No Access

    Article

    A mechanism of addition of a new aromatic electrophile, nitrobenzofuroxan, to cyclopentadiene

    The reaction mechanisms of cycloaddition of nitrobenzofuroxan to cyclopentadiene are studied using DFT calculations at the B3LYP/6-31G* level in the gas phase and with account of the solvation effects. The rea...

    D. V. Steglenko, M. E. Kletsky, S. V. Kurbatov, V. I. Minkin… in Russian Chemical Bulletin (2009)

  13. No Access

    Article

    Studies on mechanisms of the rearrangement of thieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidines into thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidines

    Recyclization of thieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidines was studied experimentally and theoretically by B3LYP/6-31G** calculations in the gas phase and in solution (EtOH). The experimentally observed char...

    E. V. Vorob’ev, M. E. Kletskii, V. V. Krasnikov… in Russian Chemical Bulletin (2006)