Zobrazeno 1 - 10
of 22
pro vyhledávání: '"N. M. Vitkovskaya"'
Autor:
A S Bobkov, N M Vitkovskaya
Publikováno v:
Journal of Physics: Conference Series. 1847:012051
Quantum-chemical modeling of the mechanism of 1,4,5,6-tetrahydrocyclo-penta[b]pyrrole assembly from cyclopentanone oxime and acetylene has been carried out. The kinetic and thermodynamic characteristics of all reaction stages are calculated. The comp
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::697b668735b20b5050cf20ec2fa2976b
https://doi.org/10.1088/1742-6596/1847/1/012051
https://doi.org/10.1088/1742-6596/1847/1/012051
Autor:
V B Orel, N M Vitkovskaya
Publikováno v:
Journal of Physics: Conference Series. 1847:012056
The electronic characteristics of substrates (α,β-unsaturated ketones) and reagents (carbanions of ketones and ethynide ions), as well as thermodynamic and kinetic characteristics both their interaction and the formation of final products have been
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a84e90692c3732dfcc3fcc7c84d69078
https://doi.org/10.1088/1742-6596/1847/1/012056
https://doi.org/10.1088/1742-6596/1847/1/012056
Publikováno v:
Journal of Structural Chemistry. 45:5-11
Ab initio (MP4/6-31G*//RHF/6-31+G*) calculations have been performed to study the acetylene–allene rearrangement in X–CH2–C≡CH propargyl systems, where X = ethenyl, E-1-butadienyl, 2-pyrrolyl, 2-furanyl, and 2-thienyl. The spatial and electro
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::223e32c59060f8a1f0282b0e48b950cd
https://doi.org/10.1023/b:jory.0000041495.14843.bb
https://doi.org/10.1023/b:jory.0000041495.14843.bb
Publikováno v:
Chemistry of Heterocyclic Compounds. 27:583-590
The electron and conformational structures, as well as the internal rotation, of 2-(2-furyl)pyrrole and its α-protonated forms were studied by the MNDO method with complete optimization of the geometry. In conformity with the experiments (PMR), the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::70732a79a8f64bf8b5e6066568133ab1
https://doi.org/10.1007/bf00472502
https://doi.org/10.1007/bf00472502
Autor:
T. É. Moskovskaya, G. A. Kalabin, N. M. Vitkovskaya, S. V. Zinchenko, A. G. Proidakov, Leonid B. Krivdin
Publikováno v:
Journal of Structural Chemistry. 32:59-64
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::103065149d55374cc29db9ea88e952c8
https://doi.org/10.1007/bf00744943
https://doi.org/10.1007/bf00744943
Publikováno v:
Reaction Kinetics and Catalysis Letters. 31:167-172
[Cu(π-C2H2)2]+, [Cu(σ-CCH2)2]+ and [Cu(π-C2H2) (σ-CCH2]+ complexes have been studied by the ab initio double-zeta basis set method. It has been established that all calculated compounds are stable to decomposition into two C2H2 molecules and Cu+
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::32bb9e9de97aec8589a63992c7921a0c
https://doi.org/10.1007/bf02062528
https://doi.org/10.1007/bf02062528
Publikováno v:
Bulletin of the Academy of Sciences of the USSR Division of Chemical Science. 37:1173-1176
1. Various paths for the reaction of acetylene with the hydroxide ion have been evaluated with the aid of quantum-chemical calculations, and it has been shown that the formation of the acetylide ion (HC≡C−) is the preferable direction. 2. The for
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::184d125d879cd66729b26b6c95776a90
https://doi.org/10.1007/bf00961925
https://doi.org/10.1007/bf00961925
Publikováno v:
Bulletin of the Academy of Sciences of the USSR Division of Chemical Science. 37:1841-1846
1. The predominant direction of the reaction of acetylene with a molecule of lithium hydroxide in both the dissociated and undissociated states is the formation of the molecular π complex C2H2· LiOH. 2. The formation of the complex C2H2· LiOH is a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c856301ae732933a18adfdd4b1b97317
https://doi.org/10.1007/bf00962500
https://doi.org/10.1007/bf00962500
Publikováno v:
Bulletin of the Academy of Sciences of the USSR Division of Chemical Science. 31:1314-1317
1. The stability of the complexes C2H2M+ (M+=Li+, Na+, K+) drops off sharply when the change is made from Li+ to Na+, whereas the complexes with Na+ and K+ are practically indistinguishable in stability. In contrast, the contribution of electrostatic
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::92d2d06779ed84744e45b6d3069136fd
https://doi.org/10.1007/bf00954143
https://doi.org/10.1007/bf00954143
Publikováno v:
Reaction Kinetics and Catalysis Letters. 30:361-367
Nonempirical quantum-chemical calculations with the double-zeta basis set have been performed for the Cu+ complexes with one, two, and four CO molecules having carbonyl, isocarbonyl and π-bridged structures.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5079d85e1debe506a8d65da83220fecb
https://doi.org/10.1007/bf02064314
https://doi.org/10.1007/bf02064314