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M. G. Voronkov S. G. D’yachkova I. P. Lebedeva A. V. Evart L. G. Shagun 《Russian Journal of General Chemistry》2007,77(4):604-606
Alkylthiochloroacetylenes react with geminal (in ether) and vicinal (in THF) dithiols to form, respectively, functional 1,3-dithiolenes (yield 43%) or 1,3-dithiolanes (yield 34%). 相似文献
3.
The review summarizes and systematizes the authors' data on the synthesis and reactivity of halomethyl thioketones. Reactions involving the title compounds as intermediates are also considered. Mechanisms of formation of halomethyl thioketones are discussed in terms of the results of quantum-chemical calculations. 相似文献
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Svetlana V. Amosova Vladimir A. Shagun Natalia A. Makhaeva Konstantin A. Lysenko 《Journal of organometallic chemistry》2007,692(16):3307-3315
The structure of 2,4-dibromo-2-dibromomethyl-3,3-dimethyl-1-selena-3-silacyclopentene-4, formed by regioselective electrophilic addition of SeBr4 to dimethyl diethynyl silane, has been determined using X-ray analysis technique. Quantum chemistry methods were used to study elementary stages of the reaction. It was found that the first stage consisted of SeBr4 conversion into bimolecular complex Br2?SeBr2, initiated by dimethyl diethynyl silane. Possible formation of five-membered and six-membered heterocycles involves different cyclization mechanisms. The formation of only five-membered heterocycle is explained by kinetically preferable ring closure through four-center transition state. The conclusions obtained by calculations were confirmed by monitoring of the reaction using 1H NMR method. 相似文献
6.
Yu. L. Frolov I. V. Guchik V. A. Shagun A. V. Vashchenko 《Journal of Structural Chemistry》2005,46(6):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 models is stabilized as complexes of OH?·H2O and OH?· 2H2O types. 相似文献
7.
L. G. Shagun L. V. Klyba I. A. Dorofeev E. R. Zhanchipova I. A. Mikhailova M. G. Voronkov 《Chemistry of Heterocyclic Compounds》2007,43(2):166-168
2,5-Dimercapto-2,5-dimethyltetrahyrothiophene was synthesized by the reaction of 1-iodopropan-2-one with hydrogen sulfide
in an ether solution of hydrogen chloride at-70°C. Its structure was established by mass spectrometry, 1H and 13C NMR spectroscopy.
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Translated from Khimiya Geterotsiklicheskikh Soedinenii, No. 2, 216–219, February, 2007. 相似文献
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Mechanisms of syn-(Z)/anti-(E) isomerization of methyl 2-methoxy-N-methylbuta-2,3-dienimidothioate, including rotational, inversion, promoted by N-protonation, and nucleophile-catalyzed, were
studied by quantum-chemical methods, and the corresponding thermodynamic and kinetic parameters were calculated. The most
probable mechanisms of isomerization of buta-2,3-dienimidothioates were found to be inversion (E
a = 74.4 kJ/mol) and nucleophile-catalyzed (E
a = 61.6 kJ/mol).
Original Russian Text ? V.A. Shagun, N.A. Nedolya, 2007, published in Zhurnal Organicheskoi Khimii, 2007, Vol. 43, No. 11,
pp. 1591–1600.
For communication XII, see [1]. 相似文献
10.
V. A. Shagun O. A. Tarasova B. A. Trofimov 《Russian Journal of Organic Chemistry》2006,42(7):1039-1044
Reactions of pyrrole, imidazole, pyrazole, and 1,2,4-triazole with allene and propyne in the gas phase with formation of the corresponding N-isopropenylazoles were simulated at the RHF/6-31G**, B3LYP/6-31G**, and MP2(full)/6-31G** levels. Dissociation of the N-H bond to give azolate ion is the main constituent of the reaction coordinate. All the examined azoles react preferentially with allene rather than with propyne; their reactivity decreases in the series pyrrole > imidazole > pyrazole > 1,2,4-triazole due to participation of the pyridine type nitrogen atoms in the prototropic propyne-allene rearrangement. 相似文献