Variation of physicochemical properties in the aggregates of structual isomers

The regions of variation of density, enthalpy of formation, and detonation velocity of all of the formally possible structual isomers were determined for several molecular formulas of C,H,N,O-containing explosives. The histograms of the distribution of the structual isomers over these parameters were constructed.Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 5, pp. 859–862, May, 1995.The authors are grateful to Mrs. I. D. Solodukhina for the design of the graphical material.The work was carried out with the financial support of the Russian Foundation for Basic Research (Project No. 94-03-09323).     

Generalized fast automatic differentiation technique

A new efficient technique intended for the numerical solution of a broad class of optimal control problems for complicated dynamical systems described by ordinary and/or partial differential equations is investigated. In this approach, canonical formulas are derived to precisely calculate the objective function gradient for a chosen finite-dimensional approximation of the objective functional.     

Regioselective Monoacetylation of Methyl Pyranosides of Pentoses and 6‐Deoxyhexoses by Acetic Anhydride in the Presence of MoCl5

Convenient regioselective syntheses of 3‐acetates of methyl pyranosides of α‐L‐rhamnose, α‐ and β‐L‐arabinose, α‐D‐fucose, α‐D‐lyxose, and β‐D‐ribose with good yields have been attained using MoCl₅ as catalyst. Methyl β‐L‐rhamnopyranoside under this conditions gave 2‐acetate.     

CuBr-Ne-HBr laser with a high repetition frequency of the lasing pulses at a reduced energy deposition in the discharge

Experimental and computer studies of the CuBr laser with periodic-pulse pumping are performed with and without addition of HBr. The analysis based on the numerical simulation reveals how additions improve the lasing characteristics of this laser at both typical (10 to 20 kHz) and higher (up to 100 kHz) excitation pulse repetition frequencies during the operation with a low energy deposition in the discharge. This allows the lasing pulse repetition frequency to be increased in the experiment to 750 kHz, which does not seem to be a limit as yet.     

Computer generation and theoretical study of alicyclic caged structures without small-size cycles

Computer design was concocted for a series of caged alicyclic structures without small cycles. With the help of molecular-mechanical calculations, the enthalpies of formation and the strain energies were determined for the corresponding compounds. The possibility of tile existence of highly strained frameworks without small cycles was analyzed.Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 10, pp. 2430–2437, October, 1996.     

m-Aminophenylarsonic Acid as a Reagent for the Extraction Preconcentration of Phenol

The azocoupling reaction of phenol with the diazonium salt of m-aminophenylarsonic acid was used for the determination of phenol in water at a level of maximum permissible concentrations. The resulting compound is stable in a wide pH range, which made it possible to develop a procedure for the determination of phenol with the preconcentration of the azo compound by extraction to isobutanol at pH 2 and subsequent back extraction to the aqueous phase at pH 10. The high concentration coefficient of phenol (65) provides for determination of phenol down to 0.9 g/L.     

m-Aminophenylarsonic Acid as an Analytical Form for the Photometric Determination of Phenol in Water

The azocoupling reaction of diazonium salts of o- and m-aminophenylarsonic acids with phenol was studied. On the basis of quantum-chemical calculations of the reagents, conformation analysis of resulting azo compounds, and experimental data, it was found that the meta isomer of aminophenylarsonic acid is of practical interest as an analytical reagent for the determination of phenol. The advantage of the proposed reagent is a high stability of the diazonium salt. A procedure was developed for the spectrophotometric determination of phenol in water at a level of 0.06 g/mL. The error in the determination is no higher than 5.5%.     

Photometric Determination of Octadecylamine with Methyl Orange

The reaction of octadecylamine with Methyl Orange in water at pH 2.5–4.0 was studied. Linear relationships were revealed between the decrease in the absorbance of an aqueous solution of Methyl Orange and the concentration of octadecylamine. Optimal conditions of the reaction were found. It was demonstrated that 50- to 200-fold amounts of lower aliphatic and aromatic amines and salts of lower quaternary ammonium bases do not interfere with the determination. Procedures were developed for the photometric determination of 0.083–1.0 g/mL and 0.74–10 g/mL octadecylamine.