Zobrazeno 1 - 10
of 141
pro vyhledávání: '"Yu. L. Frolov"'
Publikováno v:
Russian Journal of Organic Chemistry. 47:1832-1840
2-(1-Alkoxyvinyl)-1,3-thiazolidines reacted with H2O or D2O in the presence of 105 mol % of p-toluenesulfonic acid or trifluoroacetic acid (20°C, 1 h) to give 2-acetyl-1,3-thiazolidine in quantitative yield. 2-(1-Alkoxyvinyl)-3,5-diphenylimidazolidi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::965f5c6d327529fb55a563c6f592f941
https://doi.org/10.1134/s1070428011120098
https://doi.org/10.1134/s1070428011120098
Autor:
Alexander V. Vashchenko, Yu. L. Frolov
Publikováno v:
Journal of Structural Chemistry. 50:795-804
A series of aromatic vinyl ethers and some compounds close to them in structure are studied by DFT (B3LYP/6-311+G(2d,p)) and MP2(full)/6-311+G(2d,p) methods. Measurements of Raman spectra are also used. The calculation of vibrational spectra of aryl
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6cef472e6586040579008062eddf7af4
https://doi.org/10.1007/s10947-009-0120-1
https://doi.org/10.1007/s10947-009-0120-1
Autor:
Alexander V. Vashchenko, Anastasiya G. Mal'kina, Vladimir I. Smirnov, Boris A. Trofimov, Yu. L. Frolov
Publikováno v:
Journal of Structural Chemistry. 49:395-398
This paper reports on our quantum-chemical analysis of the nucleophilic substitution of the bromine atom by the cyano group in the reaction of methylbromoacetylene with copper cyanide. According to calculations, the reaction can form a four-membered
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e1f53f0d952c92f0c1d0bcd9d4e9372c
https://doi.org/10.1007/s10947-008-0056-x
https://doi.org/10.1007/s10947-008-0056-x
Publikováno v:
Journal of Structural Chemistry. 47:831-838
The potential interaction surface between polyhydrated monomethyl mercury cation and 1-chloro-2.2-propane dithiol has been studied by quantum chemical methods. The system generates the hydroxonium cation due to the interaction, which is a demethylati
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2bd88022194ede8887d1b1aa526156fb
https://doi.org/10.1007/s10947-006-0398-1
https://doi.org/10.1007/s10947-006-0398-1
Publikováno v:
Journal of Structural Chemistry. 46:979-984
Models of alkali metal hydroxide-water-dimethylsulfoxide superbasic media have been constructed using Hartree Fock and DFT (B3LYP) quantum chemical methods; the structure and energies of anion complexes are considered. The hydroxide anion in the mode
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::aa129e0f16b69ee759274cb7876d5a48
https://doi.org/10.1007/s10947-006-0231-x
https://doi.org/10.1007/s10947-006-0231-x
Publikováno v:
Journal of Structural Chemistry. 46:1072-1076
DFT(B3LYP) and 2 quantum chemical calculations have been performed for 1-substituted silatranes XSi(OCH2CH2)N (X = H, CH3, CH2Cl, F), their radical cations, and first ionization potentials (IP1) of these silatranes. The calculated values of IP1 agree
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::104aa84f522be2cccacdba52cae73a58
https://doi.org/10.1007/s10947-006-0244-5
https://doi.org/10.1007/s10947-006-0244-5
Publikováno v:
Journal of Structural Chemistry. 46:230-236
Potential interaction surface of polyhydrated monomethyl mercury cation with inorganic ligands (X = Cl, Br, I, HO, HS, HSe) has been studied by quantum chemical methods. Thermodynamic and kinetic parameters of complexation processes were determined.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3e5026e8628f5c0b754e05fe57282422
https://doi.org/10.1007/s10947-006-0035-z
https://doi.org/10.1007/s10947-006-0035-z
Publikováno v:
Journal of Structural Chemistry. 46:34-42
Quantum chemical methods were used to investigate the mechanism of interaction of polyhydrated Hg(II) with methylcobalamin — a derivative of vitamin B12. Migration of the methyl group in the B12·Hg(II) nH2O cluster, initiating the formation of met
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ca05d3a528f34b304befb94c06ef4525
https://doi.org/10.1007/s10947-006-0006-4
https://doi.org/10.1007/s10947-006-0006-4
Publikováno v:
Journal of Structural Chemistry. 46:28-33
The thioketene molecule, as well as its isomer and dimer molecules, were calculated by the HF, MP2, and DFT (B3LYP) ab initio methods. The 6-31G (d) and 6-311G (2d, p) basis sets were used. The sequence of stable isomers is refined, and vibrational s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::720041888426335371a1ba786d895aff
https://doi.org/10.1007/s10947-006-0005-5
https://doi.org/10.1007/s10947-006-0005-5
Publikováno v:
Doklady Physical Chemistry. 397:150-153
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8726bfa55e1403c5707cc80113fdab55
https://doi.org/10.1023/b:dopc.0000035401.29788.a5
https://doi.org/10.1023/b:dopc.0000035401.29788.a5