C,
D;$D%$&! !*!;#!%(($&%>, !;/!;, ;+D$;>'$=*&%*
Jiang X., Xia H., Yan G., Tao B., Zhu Y.-F., Wang X.
Crystal structure of a nickel(II) complex
with the macrocyclic ligand
4-methyl-1,3,5,8,11,14-hexaazatricyclooctadecane
786
Keywords: Ni(II), macrocyclic complex, crystal structure,
PCHA, supermolecular interaction
Wang J.-W., Tian L.-J., Ma Z.-H., Guo K.-M., Han Z.-G.,
Zheng X.-Z., Lin J.
Crystal structures of dimolybdenum carbonyl
complexes containing cyclopentadienyl–thienyl ligand
790
Keywords: cyclopentadienyl–thienyl, molybdenum carbonyl,
crystal structure
Tuzi A., Andolfi A., Maddau L., Masi M., Evidente A.
Structure and stereochemistry assignment
of spheropsidone, a phytotoxin from Diplodia cupressi
796
Keywords: spheropsidone, phytotoxin, Diplodia cupressi,
X-ray structure, derivative stereochemistry
Obreza A., Perdih F.
Crystal structures of 4-(oxiran-2-ylmethoxy)benzoic
acid and 4-acetoxybenzoic acid
Keywords: crystal structure, epoxide, hydrogen bond,
carboxylic acid
802
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2012. 53, 4
UDC 539.219.1:539.196.3
– . 633 – 639
Devoted to the jubilee of Academician F.A. Kuznetsov
AN ATOMISTIC LEVEL DESCRIPTION OF GUEST MOLECULE EFFECT ON THE
FORMATION OF HYDRATE CRYSTAL NUCLEI BY AB INITIO CALCULATIONS
R.V. Belosludov1, H. Mizuseki1, M. Souissi1, Y. Kawazoe1, J. Kudoh2, O.S. Subbotin3,
T.P. Adamova3, V.R. Belosludov3
1
Institute for Materials Research, Tohoku University, Sendai 980-8577, Japan
Center for Northeast Asia Studies, Tohoku University, Sendai, Japan
3
Nikolaev Institute of Inorganic Chemistry Siberian Branch of Russian Academy of Sciences, Novosibirsk
630090, Russia, e-mail: subbot@niic.nsc.ru
2
Received September, 7, 2011
Revised March, 6, 2012
In the present study, we have reported the results of a systematic investigation of cage-like water structures using the first-principles calculations. <...> Moreover,
it is also important the presence of methane molecule between small cages in order to prevent
the adhesion of cavities. <...> It has been found that the ozone molecule can <...>
Журнал_структурной_химии_№4_2012.pdf
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Belosludov R.V., Mizuseki H., Souissi M., Kawazoe Y.,
Kudoh J., Subbotin O.S., Adamova T.P., Belosludov V.R.
An atomistic level description of guest molecule effect
on the formation of hydrate crystal nuclei
by ab initio calculations
Keywords: methane, ozone, clathrate hydrate,
nucleation mechanism, first-principles calculations
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Tavakol H., Hadadi T., Roohi H.
DFT, AIM, and NBO analysis of 1-methyl2-thioxoimidazolidin-4-one
tautomers
and their complexes with iodine
Keywords: tautomers, thioimidazoline, iodine complex,
DFT, NBO, AIM
Xie L.-F., Ye C.-C., Ju X.-H., Zhao F.-Q.
Theoretical study on dimers of 2,6-diamino-3,5dinitropyridine
and its N-oxide
Keywords: 2,6-diamino-3,5-dinitropyridine,
2,6-diamino-3,5-dinitropyridine-1-oxide, intermolecular
interaction, first-principle calculations, natural bond orbital
Beyramabadi S.A., Morsali A., Vahidi S.H.
DFT characterization
of 1-acetylpiperazinyldithiocarbamate ligand
and its transition metal complexes
Keywords: density functional theory, PCM, Schiff base,
IR assignment, NBO, dithiocarbamate, piperazine
Ravi P., Gore G.M., Sikder A.K., Tewari S.P.
A DFT study on the structure and detonation
properties of amino, methyl, nitro and nitroso
substituted 3,4,5-trinitropyrazole-2-oxides:
new high energy materials
Keywords: 3,4,5-trinitropyrazole-2-oxides, density,
detonation performance, impact sensitivity
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