Zobrazeno 1 - 9
of 9
pro vyhledávání: '"A. N. Kizin"'
Publikováno v:
Russian Journal of Physical Chemistry A. 82:773-777
The geometric, spectroscopic, and thermodynamic parameters of the HNC(O)H radical were studied by the DFT B3L YP/6-311++G(3df, 3pd) method. The structure of its conformers was established. Electron and spin density distributions were analyzed. The po
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c6c7e3f4bc75f4366d4013c791d8fabd
https://doi.org/10.1134/s0036024408050142
https://doi.org/10.1134/s0036024408050142
Publikováno v:
Russian Journal of General Chemistry. 77:1580-1588
The potential functions of braked internal rotation V(ϕ) in n-alkanes (ethane, propane, butane, n-pentane, n-hexane, n-heptane) were calculated by ab initio and DFT methods with the 6-311++G(3df,3pd) basis set. The functions were approximated as a s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c768fa84115651364466b2612169a06b
https://doi.org/10.1134/s1070363207090137
https://doi.org/10.1134/s1070363207090137
Publikováno v:
Russian Chemical Bulletin. 53:1635-1639
The enthalpies of formation (#x0394;H°f) of twenty-one amidyl radical (R•) belonging to the formamidyl homological series were calculated using the published values of R—H bond dissociation energies. Among them, the ΔH°f values of nine radical
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d71caecb031645c4085bf081f9e7b644
https://doi.org/10.1007/s11172-005-0009-x
https://doi.org/10.1007/s11172-005-0009-x
Publikováno v:
Russian Journal of Physical Chemistry A. 81:317-319
The B3LYP/6-311++G(3df,3pd) DFT method was used to determine the geometry and vibrational frequencies for the formamide, formaldoxime, nitrosomethane, oxaziridine, and formimide. The potential energy functions of the hindered internal rotations were
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c95c4d7d2a07b9d588918607b6c3b446
https://doi.org/10.1134/s0036024407020318
https://doi.org/10.1134/s0036024407020318
Publikováno v:
Russian Chemical Bulletin. 45:2535-2537
Combustion enthalpies of three polycyclic hydrocarbons were measured by the precision bomb calorimetry method and their enthalpies of formation in the liquid state were calculated: for pentacyclo[6.3.1.13.6.02.7.09.11]tridecene, −7713.9±3.8 and 25
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4e8e58536147a7d3aac7474ac166297b
https://doi.org/10.1007/bf01431110
https://doi.org/10.1007/bf01431110
Autor:
Yu. D. Orlov, I. F. Falyahov, I. Sh. Saifullin, A. N. Kizin, Yu. A. Lebedev, V. V. Chironov, O. R. Klyuchnikov, V. P. Lebedev
Publikováno v:
Russian Chemical Bulletin. 44:639-641
The enthalpies of combustion of some pyridine derivatives in the solid state have been measured by precision bomb calorimetry, and their enthalpies of formation have been calculated. The enthalpies of sublimation of these compounds have been determin
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::cbb9afa77abbe6044201fa3c585b2d69
https://doi.org/10.1007/bf00698494
https://doi.org/10.1007/bf00698494
Publikováno v:
Russian Chemical Bulletin; Aug2004, Vol. 53 Issue 8, p1635-1639, 5p
Publikováno v:
Bulletin of the Academy of Sciences of the USSR Division of Chemical Science. 35:343-346
A system of parameters for the calculation of standard enthalpies of formation of organic compounds has been developed. The system is based on group increments. It has been shown during the calculation of enthalpy of formation of polyfunctional compo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b3e0af4e197ebb917c75656e04f16020
https://doi.org/10.1007/bf00952920
https://doi.org/10.1007/bf00952920
Publikováno v:
Bulletin of the Academy of Sciences of the USSR Division of Chemical Science. 24:59-62
1. On the basis of the additive model of interatomic interactions (AMIA) the equilibrium configurations and energies of stress of a number of molecules of polynitroalkanes were calculated. 2. The AMIA can be satisfactorily used for the determination
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::701b495cdb0f4351f36ca750c0939223
https://doi.org/10.1007/bf00926292
https://doi.org/10.1007/bf00926292