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1.
2.
Minkin V. I. Gribanova T. N. Starikov A. G. Minyaev R. M. 《Russian Chemical Bulletin》2003,52(3):519-525
The electronic and molecular structure of planar (cyclic and linear) tetra- and hexaatomic clusters (XY)
n
(XY = CC, BN, BeO, LiF; n = 2, 3) was studied using the ab initio CCD(full)/6-311+G** method and density functional approach (B3LYP/6-311+G**). The stability of cyclic clusters C6, B3N3, and Be3O3 with D3h
symmetry is mainly determined by the aromaticity of their -electron systems. 相似文献
3.
Ostroushko A. A. Shubert E. Makarov A. M. Minyaev V. I. Udilov A. E. Elokhina L. V. Aksenova V. I. 《Russian Journal of Applied Chemistry》2003,76(8):1253-1259
The catalytic activity of composites constituted by a porous metallic or ceramic support, intermediate layers of oxide nature, and perovskite coatings, including those doped with silver, was studied in reactions of deep oxidation of CO and organic compounds of various classes. The relationship between the catalytic activity of a composite and its composition and nature of substances being oxidized was analyzed. 相似文献
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5.
The gradient pathways of the reactions of nucleophilic addition of H2O and HF molecules to formaldehyde in the gas phase and in the XH…H2CO…HC(O)OH complex (X=OH, F) were calculated by theab initio RHF/6-31G**, MP2(fc)/6-31G**, and MP2(full)/6-311++G** methods. Both reactions proceed concertedly. The formation of H-bonded bimolecular pre-reaction complexes is the initial
stage of the gas-phase reactions; at the same time, no indications of the formation of stable π-complexes were found on the
potential energy surfaces of systems under study. The calculated energy barriers to the gasphase reactions exceed 40 kcal
mol−1, while those to reactions in the complex XH…H2CO…HC(O)OH (X=OH, F) become more than halved.
Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 11, pp. 2146–2154, November, 1998. 相似文献
6.
D. M. Roitershtein M. E. Minyaev A. A. Mikhailyuk K. A. Lyssenko P. A. Belyakov M. Yu. Antipin 《Russian Chemical Bulletin》2007,56(10):1978-1985
The reaction of LuCl3(THF)3 with Na(1,3-Ph2C5H3) followed by the in situ reaction with Na2[Ph4C2] produced (1,3-Ph2C5H3)Lu(Ph4C2)(THF) (1). The structure of 1 was established by X-ray diffraction. In the crystal structure of 1, the bis-allyl η6-coordination of the tetraphenylethylene dianion to the lutetium cation was observed. The structures of (1,3-Ph2C5H3)LuCl2(THF)3 and (C5H5)LuCl2(THF)3 were determined by X-ray diffraction.
Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 10, pp. 1912–1918, October, 2007. 相似文献
7.
A. A. Milov R. M. Minyaev V. A. Gurashvili V. I. Minkin 《Russian Journal of Inorganic Chemistry》2016,61(10):1281-1291
Clusters of atmospheric gases (N2, CO, Ar) of different composition comprising 11 and 13 molecules have been systematically studied by means of MP2(full)/6-311+G** calculations. The effect of a meduim (a nitrogen or carbon monoxide atmosphere) on the properties of the gas molecule dimers has been revealed, and general trends in the formation of large clusters have been determined. 相似文献
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Pasyukov D. V. Chernenko A. Yu. Lavrentev I. V. Baydikova V. A. Minyaev M. E. Starovoytova O. A. Chernyshev V. M. 《Russian Chemical Bulletin》2022,71(5):993-1008
Russian Chemical Bulletin - The reaction of 1,4-disubstituted thiosemicarbazides with N,N-dimethylformamide dimethyl acetal afforded 1,4-disubstituted 1,2,4-triazolium-3-thiolates. Heating of the... 相似文献
10.
Quantum chemical study of intramolecular rearrangements in 3-allyl-3-methyl-1,2-diphenylcyclopropene
Dushenko G. A. Mikhailov I. E. Mikhailova O. I. Minyaev R. M. Minkin V. I. 《Russian Chemical Bulletin》2021,70(4):699-705
Russian Chemical Bulletin - 3-Allyl-3-methyl-1,2-diphenylcyclopropene (1) and 3-allyl-2-methyl-1,3-diphenylcyclopropene (2) were shown by the DFT B3LYP/6-311++G(d,p) method to interconvert with the... 相似文献