VOLKOVA M.A.

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
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