Sharnin V.A.

DATABASE ON THERMODYNAMIC PARAMETERS OF REACTIONS OF COMPLEXATION AND SOLVATION IN MIXED SOLVENTS

Study of the effect of solvation on the thermodynamics and kinetics of complexation reactions in mixed solvents are performed in ISUCT and they are one of the main scientific directions of the university. For systematization of thermodynamic parameters of complexa-tion and solvations in the mixed solvents which were obtained by researchers of ISUCT the database «Thermodynamics of a complex formation and solvation in binary solvents» was developed using a MS Access Database Management System which provides fast search of necessary thermodynamic characteristics and also information on the used methods of re-searches.

Key words: database, complexation, data systematization, mixed solvents, solvation, DBMS MS Access, thermodynamics

2016, Т. 59, № 3, Стр. 86-89

STRUCTURAL CHARACTERISTICS OF 8-CROWN-6 MOLECULE IN METHANOL AND ACETONITRILE

Quantum-chemical calculations of stable conformation of the molecule of 18-crown-6 ether (18C6) were carried for its free state in methanol (MeOH) and acetonitrile (AN) using GAUSSIAN 03 program. The DFT version and cc-pVTZ basic set was used. The values of mean lifetimes of hydrogen bonds between the methanol molecules as well as between 18C6 and methanol in MeOH-MeOH и 18C6-{MeOH-MeOH} systems were calculated by molecular dynamic simulations in NVT- ensemble applying GROMACS 4.5.4 software for OPLS-AA full-atomic force field .

Key words: acetonitrile, quantum chemical calculations, methanol, molecular dynamic simulations, solvation, ether 18-crown-6

2016, Т. 59, № 4, Стр. 22-27

UV SPECTRA OF E-2-ARYL-1-CYANO-1-NITROETHENES

Even though E-2-phenyl-1-cyano-1-nitroethene
and its phenyl ring-substituted analogues have been known for a long time [1],
their electronic spectra have not been studied so far. The understanding of the
nature of electronic transitions in these nitroalkenes is necessary for predicting
their reactivity in [4+2]
π-electron cycloaddition reactions based on the PMO theory [2-4]. We have
been studying such reactions in detail for many years [5-8]. Hence, in the
present study we recorded UV spectra of model 2-aryl-1-cyano-1-nitroethenes 1-3
and we discuss them based on calculations with the semiempirical
quantum-chemical ZINDO (CI26) method [9]. We successfully pursued a similar
approach earlier [10] for the analysis of UV spectra of E-2-arylnitroethenes
and obtained predictions of their reactivity consistent with experimental
results.

2012, Т. 55, № 9, Стр. 107-109
RSS-материал