Zobrazeno 1 - 9 of 9 pro vyhledávání: '"D. L. Egorov"'
2
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
Autor: G. M. Khrapkovskii, A. G. Shamov, D. L. Egorov, Denis V. Chachkov, E. V. Nikolaeva
Publikováno v: Russian Chemical Bulletin. 68:1510-1519
Various mechanisms of the primary act of gas-phase monomolecular thermal decomposition of nitrobenzene were studied theoretically. The following reactions were considered: radical decomposition with dissociation of the C-N bond, nitro-nitrite rearran
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::f2df721152217034554c6f13bddcec43
https://doi.org/10.1007/s11172-019-2585-1
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3
Molecular structure, enthalpies of formation and dissociation energies of the O – N bond for a number of aliphatic nitrates and nitrites
Autor: G M Khrapkovskii, D L Egorov
Publikováno v: Journal of Physics: Conference Series. 2052:012010
The optimal conformations of nitrates and nitrites of aliphatic alcohols C1-C4, as well as radicals formed during homolytic cleavage of O-NO2 and O-NO bonds were determined using the multistep (composite) method G4, as well as a large number of diffe
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::1e193abf14458128301878c69dc0f137
https://doi.org/10.1088/1742-6596/2052/1/012010
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4
Alternative mechanisms of the primary act of gas-phase monomolecular thermal decomposition of N-methyl-N’-methoxydiazene-N-oxide according to the data of quantum chemical calculations
Autor: D. L. Egorov, E. V. Nikolaeva, G. M. Khrapkovskii, I V Aristov, A. G. Shamov
Publikováno v: Journal of Physics: Conference Series. 2052:012030
The mechanisms of the primary act of thermal decomposition of the simplest representative of the series of alkoxy-NNO-azoxy compounds – N-methyl-N’-methoxydiazene-N- oxide are studied using quantum-chemical density functional methods PBE, B3LYP,
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::391e28f023378f8617f7d37a231b70f7
https://doi.org/10.1088/1742-6596/2052/1/012030
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5
Energy barriers to gas-phase unimolecular decomposition of trinitrotoluenes
Autor: G. M. Khrapkovskii, Denis V. Chachkov, A. G. Shamov, D. L. Egorov, E. V. Nikolaeva
Publikováno v: Russian Journal of Organic Chemistry. 53:999-1011
Alternative versions of gas-phase unimolecular decomposition of six isomeric trinitrotoluenes, in particular homolytic dissociation of Carom–NO2 and Carom–CH3 bonds, nitro–nitrite rearrangement, intramolecular hydrogen transfer from the methyl
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::77108f6e2ad542f96cff69606139f6b8
https://doi.org/10.1134/s1070428017070077
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6
Energy barriers to gas-phase unimolecular decomposition of mono- and dinitrotoluenes
Autor: G. M. Khrapkovskii, Denis V. Chachkov, D. L. Egorov, E. V. Nikolaeva, A. G. Shamov
Publikováno v: Russian Journal of Organic Chemistry. 52:791-805
Alternative paths of gas-phase unimolecular decomposition of three nitrotoluenes and six dinitrotoluenes, in particular homolytic dissociation of the C–N bond, nitro–nitrite rearrangement, intramolecular hydrogen transfer from the methyl to nitro
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::f4f7a8dcca6dc14316082bb7ba8875a0
https://doi.org/10.1134/s1070428016060063
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7
The effect of molecular structure on the O – NO2 bond dissociation energy and the activation energy of the radical decay of cellotriose nitrates
Autor: D. L. Egorov, G. G. Garifzianova, G. M. Khrapkovskii, Denis V. Chachkov
Publikováno v: Journal of Physics: Conference Series. 1658:012026
The molecular structure was determined using the method B3LYP/6-31+G(2df, p), and the dissociation energies of the O – NO2 bond in dimethylcellobiose and cellotriose nitrates were calculated. It has been established that the O – NO2 bonds attache
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::c8112349a4373b7dd07cd2d36f670fd4
https://doi.org/10.1088/1742-6596/1658/1/012026
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8
The decay mechanism of 1,1,2,2-tetranitroxyethane according to theoretical calculations
Autor: D. L. Egorov, Denis V. Chachkov, E. V. Nikolaeva, A. G. Shamov, G. M. Khrapkovskii
Publikováno v: Journal of Physics: Conference Series. 1658:012007
The geometric structure was determined and the mechanisms of thermal decomposition were studied using the quantum-chemical method of the density functional B3LYP/6-31+G (2df, p) for 1,1,2,2-tetranitroxyethane and structurally similar 1,2-dinitroxyeth
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::67eda34f8b545959b9668785e27c478a
https://doi.org/10.1088/1742-6596/1658/1/012007
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9
Effect of molecular structure of nitroalkanes on the C-NO2 bond strength and activation energy of the gas-phase radical decomposition according to the quantum-chemical simulation
Autor: Е. V. Nikolaeva, D. V. Chachkov, G. М. Khrapkovskii, А. G. Shamov, D. L. Egorov
Publikováno v: Russian Journal of General Chemistry. 85:1801-1807
The non-empirical (MP2 and CCSD), composite (G4), and DFT (B3LYP, CAM-B3LYP, B98, and wB97XD) methods with different basis sets have been employed to compute the formation enthalpies of a series of C1–C4 nitroalkanes and the hydrocarbon radicals fo
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::1af78d64c99f71fbac913e17a3a91c38
https://doi.org/10.1134/s1070363215080022
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