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The conformational flexibility of partially hydrogenated rings in naphthylimide, naphthalic anhydride, and some of their derivatives used as model compounds for the repeating unit in rigid-chain heterocyclic polymers, was studied by the semiempirical quantum-chemical AM1 method. The partially...
Clusters of nonstoichiometric magnetite Fe 3 O 4+δ and pyrrhotite Fe 1-x S were shown to be the active structures of iron-containing carbon-supported catalysts for oxidative decomposition of hydrogen sulfide. A model of the surface active centers is discussed in terms of the anion vacancies...
A five-step synthesis of both enantiomers of 1,2-di(2,4,6-trimethylbenzylamino)-1,2-diphenylethane, i.e. , Corey ( R,R )- and ( S,S )-controllers for enantioselective dihydroxylation of olefins by osmium tetroxide, starting from α,α′-diphenylglyoxime, has been developed. The key operations in...
Structures of (H 2 O) n − anions with n ≤4 were optimized at the UHF/4-31++G ** level and their stability was estimated at the MP2/4-31++G ** level. The trimer anion has a chain-like structure while the tetramer anion can exist either in a chain-like or a cyclic configuration. In the dimer...
The shape of absorption bands of aggregates formed by two, four, and nine molecules of a polymethine dye was calculated by the Monte-Carlo method. The energy of interaction of the molecules in the ground state was simulated using atom-atom potentials, and the energies of interaction between...
The GLC retention parameters of α-, β-, and γ-isomers of formyl-, acetyl-, and aminopyridines were determined on two columns with stationary phases of different polarities. The contributions of formyl, acetyl, methyl, and amino groups located in the α-, β-, and γ-positions of the ring to...
The interaction of stable 2-RSO 2 -benzonitrile oxides 1a−c (R=Ph, Bu t , or PhMeN) with C 60 fullerene proceeds at the double (6,6)-bond of fullerene as the (3+2) cycloaddition to form the corresponding isoxazolines 2a−c . The molecular structure of compound 2b was established by X-ray...
Simulations of the geometric and electronic structure of C 44 , C 45 , Si 45 , C 40 Si 5 , and C 44 Si clusters were performed by the MNDO method. The geometries of the filled clusters, calculated by the MM2 method, were used as initial approximations. It was found that the filled clusters C 45...
Hydride formation was studied in the Hf 2 Fe−H 2 system at hydrogen pressure of up to 2000 atm in a temperature range from 195 to 295 K. Hydride phases of different compositions were studied by the X-ray diffraction method. The hydrogenation reaction in the system can take two pathways to form...
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