QUANTUM-CHEMICAL SIMULATION OF PYRIDINIUM PEROXODISULFATES (С$_n$Pyr)$_2$S$_2$O$_8$ COMPLEXES

Abstract

The computer modeling of complexes of pyridinium peroxodisulfates (СnPyr)2S2O8, where n=8; 12; 15; 16; 18; 20, have been done. The structural and energetic parameters of complexes (СnPyr)2S2O8 have been calculated by molecular-dynamic at 300 K and semi-empirical quantum-chemical methods. The values of geometric and energetic parameters of optimized complexes (СnPyr)2S2O8 in vacuum and in aqueous medium, and the results of total energy quantum-chemical calculations are given. It has been established that the length of alkyl chain significantly effects on electrostatic interactions and energetically more beneficial formation of a complex with alkyl chain length n=16.