Quantum-chemical investigation of the reaction mechanism of 2-methylimidazole with 1,7-diiodo-2,2,6,6-tetramethyl-2,6-disilaheptane

Abstract

Quantum-chemical investigation of the mechanism of reaction between 2-methylimidazole and 1,7-diiodo-2,2,6,6-tetramethyl-2,6-disilaheptane by the method B3LYP/6-311G(d,p) provided thermodynamic and kinetic characteristics of the formation channels of the new organosilicon fused and cyclophane structures whose yield depended on the ability of iodomethyl groups to be reduced at the action of HI formed in situ. On adding iodine that initiated the formation of triiodide anions the cyclic structures were stabilized as ionic liquids.