Zobrazeno 1 - 10
of 117
pro vyhledávání: '"V. A. Shlyapochnikov"'
Publikováno v:
Russian Chemical Bulletin. 51:1071-1074
The mercury derivatives of primary nitramines were proved by molecular spectroscopy and quantum-chemical calculations to be covalent compounds. The mercury atom was found to be coordinated to the amine nitrogen atom.
Publikováno v:
Russian Chemical Bulletin. 51:940-948
Structures and force fields for several mononitroalkane molecules were determined by ab initio quantum-chemical methods. The data obtained were used for calculation of the frequencies and modes of normal vibrations. Potentialities of different method
Autor:
V. A. Shlyapochnikov, D. V. Levchenkov
Publikováno v:
Journal of Applied Spectroscopy. 68:9-13
Using a specific numerical example, we consider and discuss a problem of correction of quantum–chemical force fields because of the ambiguous selection of the systems of scaling factors. Additional conditions are suggested that make it possible to
Autor:
M.A. Tafipolsky, E.S. Baskir, V. A. Shlyapochnikov, O. A. Luk'yanov, I.V. Tokmakov, Oleg V. Anikin, Vladimir A. Tartakovsky, Yu. A. Strelenko
Publikováno v:
Journal of Molecular Structure. 559:147-166
The preparation for the isotopically substituted dinitramide salts has been proposed. The 14 N and 15 N NMR spectra of the 15 N-enriched dinitramide anion in solution are measured and interpreted for the first time. New experimental IR and Raman spec
Publikováno v:
Russian Chemical Bulletin. 50:1173-1180
Spectroscopic parameters of trinitromethane derivatives RC(NO2)3 (R = F, Cl, Br, I, NC, NF2, N3) were determined. Vibrational frequencies and modes were calculated and the assignment of experimental spectra was performed. Spectral features due to the
Publikováno v:
Russian Chemical Bulletin. 50:385-389
The molecular structures of trinitromethane derivatives XC(NO2)3 (X = F, Cl, Br, NC, NF2, N3) were studied using the density functional approach. The rules for changing the configurations of substituents in these compounds were revealed. Acceptabilit
Publikováno v:
Russian Chemical Bulletin. 50:952-957
A quantum-chemical study of the reactions of formation of aci-nitromethane (aci-NM) and aci-dinitromethane (aci-DNM) and their decomposition with elimination of water was carried out. The methods employed were the ab initio RHF method with inclusion
Autor:
Leonid S. Khaikin, N. F. Pyatakov, L. E. Maksimova, V. A. Shlyapochnikov, N. O. Cherskaya, Olga E. Grikina
Publikováno v:
Russian Chemical Bulletin. 47:2173-2176
Vibrational spectra of several nitramines in the long-wave region (50–450 cm−1) were studied. The frequencies of intra- and intermolecular vibrations were separated and a tentative assignment of the frequencies of self-associative complexes was p
Autor:
Olga E. Grikina, V. I. Perevozchikov, Leonid S. Khaikin, V. A. Shlyapochnikov, S. S. Kramarenko, James E. Boggs
Publikováno v:
Russian Chemical Bulletin. 47:1514-1525
Harmonic force fields for the molecule ofN,N-dimethylnitramine were calculated in the RHF/6-31G* and MP2/6-31G** approximations. Scaling of the force fields obtained made it possible to reliably interpret the vibrational spectra of light and perdeute
Publikováno v:
Russian Chemical Bulletin. 47:1266-1273
The ratio between the numbers of structural formulas of C,H,N,O-containing energetic compounds belonging to the classes of fuels (low values of the oxygen coefficientA), explosives (mediumA), and oxidants (highA values) was studied by a computer gene