Electronic structure of saturated hydrocarbons in the semi-empirical equivalent orbital method

The problem of obtaining the matrix elements of Hartree-Fock Hamiltonians for alkanes using the EO method is considered. It has been shown that the data on the electronic structure of diamond together witht ₁/e splitting in the neopentane photoelectron spectrum are helpful to produce such EO method parameter scale which involves even “through space” interactions. In terms of the EO method the photoelectron spectra of propane, butane, isobutane, and neopentane are interpreted. The valence band structure of polyethylene in analytical form is obtained.     

One-stage conversion of aromatic carboxylic acids into 2, 5-diaryl-1, 3, 4-oxadiazoles

A method has been developed for the one-stage conversion of aromatic carboxylic acids into symmetrical 2, 5-diaryl-1, 3, 4-oxadiazoles by heating them with hydrazine hydrochloride in polyphosphoric acid.     

Effect of Peptization on Texture and Physicomechanical Properties of Aluminum Hydroxides

The method of low-temperature adsorption of nitrogen was applied to study structural characteristics of commercial peptized aluminum hydroxides. An increase or decrease in the porometric volume, depending on the nature and concentration of the peptizing agent, was analyzed. The phenomena observed are explained in terms of the mechanism suggested for formation of the pore system in commercial aluminum hydroxides. The dependence of the physicomechanical properties of active aluminum oxide on synthesis conditions and texture characteristics of commercial aluminum hydroxides was studied.     

2,4,6-三硝基苯酚改性锆铝复合氧化物固定相分离富勒烯的色谱性能研究

制备了用于分离C60和C70的2，4，6－三硝基苯酚改性锆铝复合氧化物高效液相色谱固定相，考察了流动相中甲苯的含量、柱温及流速对C60和C70分离的影响，同时比较了酸腐蚀前后锆铝复合氧化物基质对分离的影响，结果表明，2，4，6－三硝基苯酚改性酸腐蚀后锆铝复合氧化物填料对富勒烯表现出较强的分离能力，具有作为富勒烯制备分离的潜力。     

Correlation between stereochemistry and sign of cotton effects for degenerate transitions in spectra of binuclear clusters of molybdenum(II)

A correlation between the stereochemistry and sign of the Cotton effect for ^* transition in the spectra of dimolybdenum tetracarboxylates and related compounds has been accomplished by constructing, within the framework of a one-electron model of optical activity, a 32-sector rule based on data from x-ray structure analysis and circular dichroism for dimolybdenum tetra-(R)-mandelate. It has been shown that a positive value of the pseudoscalar function xyz(x²–y²)(a²-z²) corresponds to a negative Cotton effect for the ^* transition in the case in which the dominant contribution to this effect comes from R_x components of the rotator strength of the transition.Translated from Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, No. 8, pp. 1783–1785, August, 1990.     

Chloride ion promoted nucleophilic pentafluorophenylation of imines

Nucleophilic addition of the pentafluorophenyl group from (C₆F₅)₃SiF to non-activated imines affording α-C₆F₅-substituted secondary amines in high yield has been described. The reaction proceeds via simultaneous activation of imines and the silane reagent by means of a proton and chloride ion, respectively.     

Resolution of four k-region arene imines and mutagenicity of the optically pure aziridines

Racemic K-region imines of benz[a]anthracene, 7-methylbenz[a]anthracene, chrysene and benzo[a]pyrene ( 1–4 , respectively) have been resolved by high performance liquid chromatography on a column packed with amylose tris(3,5-dimethylphenylcarbamate) on silica gel. The absolute configuration of the resolved aziridines was assigned by comparison of their circular dichromism spectra to those of the corresponding enantiomerically pure arene oxides. The mutagenicity of the enantiomers of the arene imines was investigated using Salmonella typhimurium strains TA98 and TA100. Although all arene imines investigated were potent mutagens, quantitative and qualitative differences in the mutagenic activity were observed between enantiomers.     

酸性化合物在十二胺-N,N-二亚甲基膦酸改性氧化锆固定相上的分离

酸性化合物在十二胺-N; N-二亚甲基膦酸改性氧化锆固定相上的分离;氧化锆;色谱固定相;十二胺-N; N-二亚甲基膦酸     

Tight‐binding molecular dynamics simulation of Si?H bond dissociation in silicon clusters

New model of Si? H bond dissociation is proposed and tested in the cluster Si₁₀H₁₆ by the simulation approach that combines classic molecular dynamics method and the self‐consistent tight‐binding electronic and total energy calculation one. It is shown that the monohydride Si? H bond is unstable with respect to silicon dangling bond and bend‐bridge Si? H? Si bond formation when this cluster traps the single positive charge and that hydrogen migrates through a path involving rather rotation around the Si? Si bond than the center of this bond (the bond‐centered position). These results can be useful for understanding hydrogen‐related phenomena at surfaces, interfaces, and internal voids of various hydrogenated silicon systems: electronic devices, silicon solar cells, and nanocrystalline and porous silicon. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem 93: 351–359, 2003     

Photochemical,thermal, and thermocatalytic reactions of diphenyldiazomethane with dimethyl thiophosphite

Conclusions The direct photolysis of diphenyldiazomethane in dimethyl thiophosphite gave the product of P-H insertion. The thermal reaction leads to the N-dimethoxythiophosphorylhydrazone of benzophenone and O,O-dimethyl S-(diphenylmethyl) thiophosphate. Carbenoid P-H insertion occurred in the thermocatalytic decomposition.Translated from Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, No. 3, pp. 726–727, March, 1989.