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1

The influence of molecular structure on the change of the arrhenius factor of gas-phase elimination of nitric acid from nitroalkanes

A. F. Shamsutdinov, T. F. Shamsutdinov, D. V. Chachkov, A. G. Shamov, G. M. Khrapkovskii

Journal:

International Journal of Quantum Chemistry

Année:

2007

Langue:

english

Fichier:

PDF, 157 KB

english, 2007

2

Effect of halogen substituents on C–N bond strength in nitromethane

Grigorii M. Khrapkovskii, Alexander G. Shamov, Roman V. Tsyshevsky, Denis V. Chachkov, Daniil L. Egorov, Ilia V. Aristov

Journal:

Computational and Theoretical Chemistry

Année:

2012

Langue:

english

Fichier:

PDF, 705 KB

english, 2012

3

Fragmentation reactions in the 1-nitropropane radical cation induced by γ-hydrogen shift: Ab initio study

Tsyshevsky, R.V., Garifzianova, G.G., Shamov, A.G., Khrapkovskii, G.M.

Journal:

International Journal of Mass Spectrometry

Année:

2014

Langue:

english

Fichier:

PDF, 2.08 MB

english, 2014

4

ChemInform Abstract: Mechanisms of the Gas-Phase Decomposition of C-Nitro Compounds Inferred from Quantum Chemical Calculations

G. M. Khrapkovskii, A. G. Shamov, E. V. Nikolaeva, D. V. Chachkov

Journal:

Année:

2010

Fichier:

PDF, 15 KB

2010

5

Estimations of activation and enthalpies of reaction for HONO elimination from C2–C4 mononitroalkanes: A theoretical study

Grigorii M. Khrapkovskii, Alexander G. Shamov, Roman V. Tsyshevsky, Denis V. Chachkov, Daniil L. Egorov, Ilia V. Aristov

Journal:

Computational and Theoretical Chemistry

Année:

2011

Langue:

english

Fichier:

PDF, 296 KB

english, 2011

6

A theoretical study of the mechanism of the gas-phase unimolecular decomposition of N-methylnitramine

Elisey A. Mazilov, Ekaterina V. Nikolaeva, Alexander G. Shamov, Grigorii M. Khrapkovskii

Journal:

Mendeleev Communications

Année:

2007

Langue:

english

Fichier:

PDF, 228 KB

english, 2007

7

Energy of the O–NO2 bond dissociation and the mechanism of the gas-phase monomolecular decomposition of aliphatic alcohol nitroesters

G.M. Khrapkovskii, T.F. Shamsutdinov, D.V. Chachkov, A.G. Shamov

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

2004

Langue:

english

Fichier:

PDF, 151 KB

english, 2004

8

Formation enthalpies and bond dissociation enthalpies for C1–C4 mononitroalkanes by composite and DFT/B3LYP methods

Grigorii M. Khrapkovskii, Roman V. Tsyshevsky, Denis V. Chachkov, Daniil L. Egorov, Alexander G. Shamov

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

2010

Langue:

english

Fichier:

PDF, 541 KB

english, 2010

9

A quantum-chemical study of n-butane and of butane cation radical

Guzel G. Garifzianova, Roman V. Tsyshevskii, Alexander G. Shamov, Grigorii M. Khrapkovskii

Journal:

International Journal of Quantum Chemistry

Année:

2007

Langue:

english

Fichier:

PDF, 209 KB

english, 2007

10

Methane elimination from n-pentane

Roman V. Tsyshevsky, Guzel G. Garifzianova, Alexander G. Shamov, Grigorii M. Khrapkovskii

Journal:

International Journal of Quantum Chemistry

Année:

2009

Langue:

english

Fichier:

PDF, 195 KB

english, 2009

11

The monomolecular mechanism of the gas-phase thermal decomposition of primary N-nitramines

Elisey Mazilov, Evgeniya Ogurtsova, Alexander Shamov, Grigorii Khrapkovskii

Journal:

International Journal of Quantum Chemistry

Année:

2010

Langue:

english

Fichier:

PDF, 132 KB

english, 2010

12

Theoretical study of ethene hydrogenation reaction on Ir4 tetrahedral cluster

Roman V. Tsyshevsky, Guzel G. Garifzianova, Ilia V. Aristov, Alexander G. Shamov, Grigorii M. Khrapkovskii

Journal:

International Journal of Quantum Chemistry

Année:

2011

Langue:

english

Fichier:

PDF, 432 KB

english, 2011

13

Theoretical study of the fragmentation and isomerization of ethyltoluene radical cations

Guzel G. Garifzianova, Grigorii M. Khrapkovskii

Journal:

International Journal of Quantum Chemistry

Année:

2012

Langue:

english

Fichier:

PDF, 856 KB

english, 2012

14

Theoretical study of the potential energy surface for CH3and CH4losses from ethyltoluenes

Guzel G. Garifzianova, Grigorii M. Khrapkovskii

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Année:

2009

Langue:

english

Fichier:

PDF, 373 KB

english, 2009

15

The DFT quantum chemical study of formation of ethane from two molecules of methane on Pt4, Pt6(with and without Al6O9substrate), and Pt14clusters

D. R. Isakov, G. M. Khrapkovskii, A. G. Shamov

Journal:

Russian Chemical Bulletin

Année:

2010

Langue:

english

Fichier:

PDF, 155 KB

english, 2010

16

Influence of molecular structure on the C-N bond strength in the nitroalkane series: II. Nitroethane, fluoronitroethanes, chloronitroethanes, and fluorochloronitroethanes

G. M. Khrapkovskii, D. V. Chachkov, A. G. Shamov

Journal:

Russian Journal of General Chemistry

Année:

2004

Langue:

english

Fichier:

PDF, 69 KB

english, 2004

17

Mechanism of gas-phase decomposition of nitroethylene: A theoretical study

A. G. Shamov, E. V. Nikolaeva, G. M. Khrapkovskii

Journal:

Russian Journal of General Chemistry

Année:

2004

Langue:

english

Fichier:

PDF, 163 KB

english, 2004

18

Molecular structure and mechanisms of unimonomolecular decomposition of primaryN-nitramines

E. A. Mazilov, D. V. Chachkov, A. G. Shamov, G. M. Khrapkovskii

Journal:

Russian Journal of General Chemistry

Année:

2009

Langue:

english

Fichier:

PDF, 234 KB

english, 2009

19

Quantum-chemical study of methane dehydrogenation on neutral, cationic, and anionic clusters Pt2–5by DFT method

D. R. Isakov, G. M. Khrapkovskii, A. G. Shamov

Journal:

Russian Journal of General Chemistry

Année:

2011

Langue:

english

Fichier:

PDF, 131 KB

english, 2011

20

Effect of the molecular structure on the strength of the C-NO2bond in a series of monofunctional nitrobenzene derivatives

D. D. Sharipov, D. L. Egorov, D. V. Chachkov, A. G. Shamov, G. M. Khrapkovskii

Journal:

Russian Journal of General Chemistry

Année:

2011

Langue:

english

Fichier:

PDF, 256 KB

english, 2011

21

Theoretical study of the competition between various mechanisms of gas-phase decomposition in the series of primary N-nitramines

E. A. Mazilov, E. V. Ogurtsova, A. G. Shamov, G. M. Khrapkovskii

Journal:

Russian Journal of Applied Chemistry

Année:

2009

Langue:

english

Fichier:

PDF, 390 KB

english, 2009

22

Primary steps of the mechanism of gas-phase monomolecular decomposition of nitropropenes, according to results of quantum-chemical calculations (Review)

A. G. Shamov, E. V. Nikolaeva, G. M. Khrapkovskii

Journal:

Russian Journal of Applied Chemistry

Année:

2009

Langue:

english

Fichier:

PDF, 888 KB

english, 2009

23

Mechanism of formation and monomolecular decomposition of aci-nitromethanes: a quantum-chemical study

G. M. Khrapkovskii, A. G. Shamov, G. A. Shamov, V. A. Shlyapochnikov

Journal:

Russian Chemical Bulletin

Année:

2001

Langue:

english

Fichier:

PDF, 279 KB

english, 2001

24

Effect of Molecular Structure on the C-N Bond Strength in a Nitroalkane Series: I. Nitromethane, Fluoronitromethanes, Chloronitromethanes, and Fluorochloronitromethanes

G. M. Khrapkovskii, D. V. Chachkov, A. G. Shamov

Journal:

Russian Journal of General Chemistry

Année:

2001

Langue:

english

Fichier:

PDF, 60 KB

english, 2001

25

Quantum-Chemical Study of the Mechanism of Hydrocarbon Oxidation with Molecular Oxygen

E. V. Nikolaeva, A. G. Shamov, G. M. Khrapkovskii, Kh. E. Kharlampidi

Journal:

Russian Journal of General Chemistry

Année:

2002

Langue:

english

Fichier:

PDF, 79 KB

english, 2002

26

Structure and vibrational spectra of mononitroalkanes

V. A. Shlyapochnikov, G. M. Khrapkovskii, A. G. Shamov

Journal:

Russian Chemical Bulletin

Année:

2002

Langue:

english

Fichier:

PDF, 286 KB

english, 2002

27

Theoretical Study of the Mechanism of the Nitro-Nitrite Rearrangement and Its Role in Gas-Phase Monomolecular Decomposition of C-Nitro Compounds

G. M. Khrapkovskii, E. V. Nikolaeva, D. V. Chachkov, A. G. Shamov

Journal:

Russian Journal of General Chemistry

Année:

2004

Langue:

english

Fichier:

PDF, 122 KB

english, 2004

28

A theoretical study of the formation and destruction of the aci-forms of nitromethane and dinitromethane

Grigorii M. Khrapkovskii, Alexander G. Shamov, Grigorii A. Shamov, Vladimir A. Shlyapochnikov

Journal:

Mendeleev Communications

Année:

1997

Langue:

english

Fichier:

PDF, 111 KB

english, 1997

29

Some peculiarities of the effect of molecular structure on the activation energy of radical gas-phase decay of aromatic nitro compounds

G. M. Khrapkovskii, E. A. Ermakova, V. A. Rafeev

Journal:

Russian Chemical Bulletin

Année:

1994

Langue:

english

Fichier:

PDF, 509 KB

english, 1994

30

Calculation of thermochemical characteristics of nitro compounds based on AMII and MINDO methods

G. M. Khrapkovskii, A. G. Shamov, A. A. Levin, Yu. A. Pankrushev, T. S. Pivina, S. S. Novikov

Journal:

Russian Chemical Bulletin

Année:

1975

Langue:

english

Fichier:

PDF, 245 KB

english, 1975

31

Kinetics of the thermal decomposition of nitrocellulose after treatment with weak acids

G. M. Khrapkovskii, A. S. Filippov, G. G. Garifzyanov, V. A. Rafeev, Yu. I. Rubtsov

Journal:

Russian Chemical Bulletin

Année:

1991

Langue:

english

Fichier:

PDF, 408 KB

english, 1991

32

Some peculiarities of the influence of molecular structure on the activation energy of radical gas-phase decomposition of aliphatic nitro compounds

G. M. Khrapkovskii, A. G. Shamov, G. A. Shamov, V. A. Shlyapochnikov

Journal:

Russian Chemical Bulletin

Année:

1996

Langue:

english

Fichier:

PDF, 922 KB

english, 1996

33

The shape of cellulose nitrate coils in solution

A.S. Pavlov, G.N. Marchenko, S.G. Pletneva, Yu.G. Papulov, G.M. Khrapkovskii, P.G. Khalatur

Journal:

Polymer Science U.S.S.R.

Année:

1984

Langue:

english

Fichier:

PDF, 436 KB

english, 1984

34

A theoretical study of the gas-phase pyrolysis of nitroethylene

Alexander G. Shamov, Grigorii M. Khrapkovskii

Journal:

Mendeleev Communications

Année:

2001

Langue:

english

Fichier:

PDF, 133 KB

english, 2001

35

Mechanisms of gas phase decomposition of C-nitro compounds from quantum chemical data

Khrapkovskii, Grigorii M, Shamov, Alexander G, Nikolaeva, E V, Chachkov, D V

Journal:

Russian Chemical Reviews

Année:

2009

Langue:

english

Fichier:

PDF, 763 KB

english, 2009

36

Enthalpies of formation of mono substituted nitrobenzenes: A quantum chemistry study

Khrapkovskii, G.M., Sharipov, D.D., Shamov, A.G., Egorov, D.L., Chachkov, D.V., Tsyshevsky, R.V.

Journal:

Computational and Theoretical Chemistry

Année:

2013

Langue:

english

Fichier:

PDF, 228 KB

english, 2013

37

Theoretical study of substituents effect on C–NO2 bond strength in mono substituted nitrobenzenes

Khrapkovskii, G.M., Sharipov, D.D., Shamov, A.G., Egorov, D.L., Chachkov, D.V., Nguyen Van, B., Tsyshevsky, R.V.

Journal:

Computational and Theoretical Chemistry

Année:

2013

Langue:

english

Fichier:

PDF, 896 KB

english, 2013

38

Computational Study of Main Mechanisms for Gas-Phase Decomposition of 1,1- and 1,2-Dinitroethane

Tsyshevsky, Roman V., Aristov, Ilia V., Chachkov, Denis V., Shamov, Alexander G., Khrapkovskii, Grigorii M.

Journal:

Journal of Energetic Materials

Année:

2010

Langue:

english

Fichier:

PDF, 805 KB

english, 2010

39

Determination of thermodynamic parameters of C2–C3 nitroalkanes using anharmonic oscillator approximation and explicit treatment of internal rotation

Turovtsev, V.V., Khrapkovskii, G.M., Shamov, A.G., Orlov, Yu.D., Tsyshevsky, R.V.

Journal:

Computational and Theoretical Chemistry

Année:

2014

Langue:

english

Fichier:

PDF, 790 KB

english, 2014

40

Secondary processes in the mechanism of gas-phase monomolecular destruction ofo-nitrotoluene

Nikolaeva, E. V., Shamov, A. G., Khrapkovskii, G. M.

Journal:

Russian Journal of General Chemistry

Année:

2014

Fichier:

PDF, 646 KB

2014

41

Theoretical Study of the Tautomeric Reactions of Dinitromethane and Its Radical Cation

Tsyshevsky, Roman V., Garifzianova, Guzel G., Chachkov, Denis V., Shamov, Alexander G., Khrapkovskii, Grigorii M.

Journal:

Journal of Energetic Materials

Année:

2009

Langue:

english

Fichier:

PDF, 595 KB

english, 2009

42

Effect of molecular structure of nitroalkanes on the C-NO2bond strength and activation energy of the gas-phase radical decomposition according to the quantum-chemical simulation

Khrapkovskii, G. М., Egorov, D. L., Nikolaeva, Е. V., Chachkov, D. V., Shamov, А. G.

Journal:

Russian Journal of General Chemistry

Année:

2015

Langue:

english

Fichier:

PDF, 204 KB

english, 2015

43

Exploration of decomposition pathways of 2,4,6-trinitrotoluene (TNT) radical ions by means of density functional theory

Nguyen Van, B., Nikolaeva, E.V., Shamov, A.G., Khrapkovskii, G.M., Tsyshevsky, R.V.

Journal:

International Journal of Mass Spectrometry

Année:

2015

Langue:

english

Fichier:

PDF, 2.30 MB

english, 2015

44

Energy barriers to gas-phase unimolecular decomposition of mono- and dinitrotoluenes

Khrapkovskii, G. M., Nikolaeva, E. V., Egorov, D. L., Chachkov, D. V., Shamov, A. G.

Journal:

Russian Journal of Organic Chemistry

Année:

2016

Langue:

english

Fichier:

PDF, 309 KB

english, 2016

45

Energy barriers to gas-phase unimolecular decomposition of trinitrotoluenes

Khrapkovskii, G. M., Nikolaeva, E. V., Egorov, D. L., Chachkov, D. V., Shamov, A. G.

Journal:

Russian Journal of Organic Chemistry

Année:

2017

Langue:

english

Fichier:

PDF, 294 KB

english, 2017

46

Alternative mechanisms of thermal decomposition of o-nitrotoluene in the gas phase

Nikolaeva, E. V., Chachkov, D. V., Shamov, A. G., Khrapkovskii, G. M.

Journal:

Russian Chemical Bulletin

Année:

2018

Langue:

english

Fichier:

PDF, 267 KB

english, 2018

47

Transition state structure of the reaction of homolytic dissociation of the C-N bond and competition between dif erent mechanisms of the primary act of gas-phase monomolecular decomposition of nitrobenzene

Nikolaeva, E. V., Egorov, D. L., Chachkov, D. V., Shamov, A. G., Khrapkovskii, G. M.

Journal:

Russian Chemical Bulletin

Année:

2019

Fichier:

PDF, 349 KB

2019

48

The effect of molecular structure on the O â NO 2 bond dissociation energy and the activation energy of the radical decay of cellotriose nitrates

Khrapkovskii, G M, Garifzianova, G G, Egorov, D L, Chachkov, D V

Journal:

Journal of Physics Conference Series

Année:

2020

Fichier:

PDF, 1016 KB

2020