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1.
L. V. Parfenova S. V. Pechatkina L. M. Khalilov U. M. Dzhemilev 《Russian Chemical Bulletin》2005,54(2):316-327
The composition of intermediates of the Cp2ZrCl2-catalyzed hydroalumination of α-olefins by isobutylalanes (HAlBui
2, AlBui
3, ClAlBui
2) was studied by dynamic 1H and 13C NMR pectroscopy. The reaction of Cp2ZrCl2 with isobutylalanes affords the complex (Cp2ZrHCl·HAlBui
2)2 responsible for α-olefin hydroalumination.__________Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 2, pp. 311–322, February, 2005. 相似文献
2.
L. O. Khafizova L. R. Yakupova A. G. Ibragimov U. M. Dzhemilev 《Russian Journal of Organic Chemistry》2007,43(12):1804-1808
Efficient procedures have been developed for the synthesis of 1,2,3,4-tetrasubstituted aluminacyclopent-2-enes via intermolecular cycloalumination of terminal olefins and acetylenes with EtAlCl2 or cycloalumination of acetylenes with higher trialkylalanes in the presence of Cp2ZrCl2 as catalyst. 相似文献
3.
V. A. D’yakonov A. A. Makarov A. G. Ibragimov U. M. Dzhemilev 《Russian Journal of Organic Chemistry》2008,44(2):197-201
Catalytic cyclomagnesation of cyclonona-1,2-diene with EtMgR (R = Et, Hlg) in the presence of catalyst Cp2ZrCl2 (5 mol%) was performed obtaining according to the reaction conditions either 10-magnesabicyclo-[7.3.01.9]dodec-8-ene or 3-ethylcyclonon-1-enyl-2-magnesiumethyl with a high regio-(>96%) and chemoselectivity (>75%). 相似文献
4.
A. G. Ibragimov L. O. Khafizova L. I. Khusainova T. V. Tyumkina U. M. Dzhemilev 《Russian Journal of Organic Chemistry》2010,46(4):474-479
A procedure has been developed for the selective synthesis of five-membered aluminum-containing heterocycles, 2,3-dialkyl-1-ethylaluminacyclopent-2-enes,
3-alkyl-1-ethylaluminacyclopentanes, 2-alkylidene-1-ethylaluminacyclopentanes, and 3-alkyl-1-ethyl-2-methylidenealuminacyclopentanes,
via joint cycloalumination of ethylene and other unsaturated compounds (acetylenes, olefins, and allenes) with EtAlCl2 in the presence of Cp2ZrCl2 as catalyst. 相似文献
5.
The Cp2ZrCl2-catalyzed cycloalumination of acetylenic alcohols and propargylamines by Et3Al was studied. The process affords 2,3-disubstituted alumacyclopent-2-enes, which were identified by the analysis of the products of their deuterolysis and hydrolysis. The cycloalumination of alkyl- and phenyl-substituted propargylamines proceeds with high regio- and stereoselectivity to give the corresponding allylamine derivatives in high yield. Unlike the phenyl derivatives, the cycloalumination of alkyl-substituted acetylenic alcohols (propargyl, homopropargyl, and bishomopropargyl alcohols) is not regioselective. 相似文献
6.
L. V. Parfenova P. V. Kovyazin T. V. Tyumkina L. M. Khalilov U. M. Dzhemilev 《Russian Journal of Organic Chemistry》2016,52(12):1750-1755
One-pot synthesis of 2-[(hydroxy- and methoxyphenyl)methyl]butane-1,4-diols in an overall yield of 60–65% by cycloalumination of allylbenzenes (4-allyl-1-methoxybenzene, 4-allyl-1,2-dimethoxybenzene, 5-allyl-2-methoxyphenol, and 5-allyl-1,2,3-trimethoxybenzene) with triethylaluminum in the presence of Cp2ZrCl2 is reported for the first time. The developed procedure opens a new synthetic route to practically important β-substituted butane-1,4-diols that are precursors to dibenzylbutane lignans. 相似文献
7.
V. A. D’yakonov R. K. Timerkhanov A. G. Ibragimov U. M. Dzhemilev 《Russian Chemical Bulletin》2007,56(11):2232-2235
Catalytic cycloalumination of cyclonona-1,2-diene upon treatment with Et3Al and EtAlCl2 in the presence of Cp2ZrCl2, leading to 10-ethyl-10-aluminabicyclo[7.3.01,9]dodec-8-ene (1) and 11-ethyl-11-aluminatricyclo[10.7.01,12.02,10]nonadeca-9,12-diene, respectively, was accomplished in high yields. A possibility for the selective transformation of compound
1 to 1-allyl-9-(pent-4-enyl)cyclonon-1-ene and 10-hydroxybicyclo[7.3.01,9]dodec-8-ene in one preparative step was demonstrated.
Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 11, pp. 2156–2159, November, 2007. 相似文献
8.
Cycloalumination of substituted methylidenecyclopropanes with Et3Al catalyzed by Cp2ZrCl2 affords alumaspiro[2.4]heptanes in 64–92% yields. 相似文献
9.
V. A. D’yakonov R. A. Tuktarova T. V. Tyumkina L. M. Khalilov U. M. Dzhemilev 《Russian Chemical Bulletin》2010,59(10):1902-1908
Cycloalumination of macrocyclic diynes with Et3Al catalyzed by Cp2ZrCl2 resulted in unsaturated bi- and tricyclic mono- and dialuminacarbocycles in 76–91% yields. 相似文献
10.
R. A. Tuktarova I. I. Islamov T. V. Tyumkina V. A. D´yakonov U. M. Dzhemilev 《Russian Chemical Bulletin》2015,64(7):1581-1590
Cycloalumination of methylenecyclobutane terpene derivatives (d(+)-camphor, (+)-camphene, β-pinene, and l(–)-menthol) with Et3Al catalyzed by Cp2ZrCl2 produced novel spirofused organoaluminum compounds in high yields. The synthesized compounds were in situ transformed into the corresponding spiro tetrahydroselenophenes and spiro phospholanes. 相似文献
11.
12.
The structural parameters of the (2Σ+//C∞v)-YbF, (1A1//C2v)-YbF2, (2A2′//D3h)-YbF3, (1Ag//D2h)-YbF2Yb, (1Ag//C2h)-FYbF2YbF, (1A1//C2v)-FYbF2YbF, (1A1//C2v)-YbF2YbF2, (3B3u//D2h)-F2YbF2YbF2, (2A′//Cs)-FYbF2YbF2, and (3B2//С2v)-F2YbF2CeF2 molecules have been determined. Disproportionation of ytterbium monofluoride (2YbF → YbF2 + Yb + 0.46 eV) is less exothermic than dimerization (2YbF → YbF2Yb + 2.10 eV). The bond energy of the ytterbium difluoride molecules in the trans dimer (2.93 eV) exceeds those in the cis dimer (2.86 eV) and the coaxial dimer (1.66 eV). Ytterbium trifluoride dimerizes exothermically (2.95 eV) without spin pairing. The dipole and quadrupole moments of the molecules as well as the charges and spin populations of the atoms and the valence electron configurations of the lanthanides have been calculated. 相似文献
13.
V. A. D’yakonov A. A. Makarov E. Kh. Makarova L. M. Khalilov U. M. Dzhemilev 《Russian Journal of Organic Chemistry》2012,48(3):349-353
Cyclomagnesiation of nitrogen-containing 1,2-dienes with Grignard compounds in the presence of activated magnesium and Cp2TiCl2 as catalyst afforded 2,5-bis(aminoalkylidene)magnesacyclopentanes in high yield. 相似文献
14.
I. A. Kotareva I. V. Oshanina K. Yu. Odintsov L. G. Bruk O. N. Temkin 《Kinetics and Catalysis》2008,49(1):18-26
The kinetics of carbon monoxide oxidation with atmospheric oxygen on a PdCl2-CuCl2/γ-Al2O3 catalyst was studied at T = 27°C and an N2-O2-CO mixture pressure of 1 atm. The catalyst was prepared by cold impregnation. Three groups of mechanistic hypotheses are considered, and two of them are demonstrated to be consistent with kinetic data, although they differ in the roles of water and oxygen in carbon monoxide oxidation. 相似文献
15.
Charges on the atoms and structural parameters of the Xe(CF3)2, FXeCF3, and XeF2 molecules were calculated by the MP2(full)/MIDI(d6)&6-311G(d
6) quantum-chemical methods. The calculated energy of Xe(CF3)2 is greater by 113 kcal/mol than the overall energy of C2F6 and Xe, and the energy of FXeCF3 is greater by 108 kcal/mol than the overall energy of CF4 and Xe, the barrier to the decomposition being estimated at 40 kcal/mol. Both Xe(CF3)2 and FXeCF3 molecules are stable with respect to spontaneous decomposition with elimination of difluorocarbene.__________Translated from Zhurnal Organicheskoi Khimii, Vol. 40, No. 12, 2004, pp. 1808–1810.Original Russian Text Copyright © 2004 by Semenov, Sigolaev. 相似文献
16.
The geometrical, electronic, and thermodynamic parameters of three known isomers of dinitrogen trioxide N2O3 were calculated by the density functional theory DFT/B3LYP method using the 6-311++G(3df) basis. The structure of the new isomer, NONO2, was calculated. From the calculation of vibrational frequencies it follows that the structure of NONO2 has a local potential energy minimum and corresponds to the stationary state of the N2O3 isomer. The molecular structure of NONO2 is characterized by a substantial negative charge on the NO2 fragment and positive charge on the NO fragment. The electronic structure of the NO+NO 2 ? isomer can be characterized as nitrosonium nitrite, which can be oxidized to nitrite and participate in nitrosylation in accordance with the biogenic characteristics of the NO x intermediate, assumed to be formed in biological systems during the oxidation of NO. 相似文献
17.
E. A. Dikusar V. M. Zelenkovskii V. I. Potkin A. A. Yudzin 《Theoretical and Experimental Chemistry》2010,46(4):213-217
The structural energies of the endohedral derivatives of buckminsterfullerenes Gd@C60(CHR)2 and Gd@C80(CHR)2 were calculated by quantum-chemical methods – semiempirical PM3 and nonempirical RHF SCF MO LCAO with the S. Huzinaga MINI
minimum basis set and GAMESS software. 相似文献
18.
Atomic models are proposed for nanotubes of the titanium silicocarbides Ti2SiC, Ti3SiC2, and Ti4SiC3, and their electronic structure and interatomic interactions are investigated by the density functional tight-binding method
(DFTB) in comparison with the corresponding crystalline phases.
Translated from Teoreticheskaya i éksperimental’naya Khimiya, Vol. 45, No. 2, pp. 88-92, March-April, 2009. 相似文献
19.
V. E. Matulis A. S. Mozheiko O. A. Ivashkevich 《Russian Journal of General Chemistry》2010,80(6):1068-1077
Quantum-chemical study of the adsorption of two-, four- and eight-atomic silver clusters on stoichiometric and partially reduced
rutile (110) surface, and of silver tetramer on the surface of anatase (101) was carried out in the framework of periodic
DFT model. The most energetically favorable positions of clusters on the surface of TiO2 and the mechanism of binding the clusters with the substrate were revealed. According to the calculations, the adsorption
of silver clusters on the surface of stoichiometric rutile (110) is more preferable than on the partially reduced one. The
mechanism of binding the clusters with the surface of anatase and rutile is shown to be similar. 相似文献
20.
T. S. Zyubina A. A. Vinokurov V. P. Zlomanov 《Russian Journal of Inorganic Chemistry》2011,56(4):571-579
Quantum-chemical modeling of defects in PbTe crystals doped with VTe2 and V3Te4 (PbTe(V)) has been performed. It has been shown that, at the B3LYP/LanL2DZP level, the effect of single defects (like vanadium
atoms or lead vacancies) in the charges and electrostatic potentials is small and does not exceed 0.1e and 0.3 eV, respectively.
Calculations predict that the location of a lead vacancy in the vicinity of a vanadium atom is energetically favorable. Fragments
of chains of tellurium atoms formed upon association of vacancies can serve as active annihilation centers (AACs). In PbTe
clusters, Te-Te chains are most abundant, Te-Te-Te-Te chains are less abundant, and Te-Te-Te chains are even less frequently
encountered. AACs form beginning with association of three vacancies in PbTe clusters and beginning with association of two
vacancies in PbTe(V) clusters. This fact that a smaller number of vacancies are required for formation of AACs in the PbTe(V)
cluster can be responsible for that the number of annihilation centers experimentally found by the positron annihilation method
in PbTe(V) is ∼1.2–1.4 times as large as the number of AACs in undoped PbTe. 相似文献