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8791479 
Journal Article 
QUANTUM CHEMICAL CALCULATIONS OF HYDROSILYLATION REACTION OF OLIGOMETHYLHYDROSILOXANE TO ALLYL CYANIDE AND POLYMER ELECTROLYTE MEMBRANES ON THEIR BASIS 
Tatrishvili, T; Jalagonia, N; Gelashvili, K; Khachidze, M; Markarashvili, E; Aneli, J; Mukbaniani, O 
2015 
1 
Oxidation Communications
ISSN: 0209-4541 
38 
1 
13-24 
WOS:000353853400002 
The hydrosilylation reactions of alpha,omega-bis(trimethylsiloxy)methylhydrosiloxane (PMHSi) with allyl cyanide at 1:35 ratio, allyl cyanide and vinyl triethoxysilane at 1:28:7 ratio of initial compounds in the presence of platinum catalysts have been studied and comb-type polymers have been obtained. It was shown that even in the excess of allyl cyanide, not all active Si-H groups participate in hydrosilylation reaction. For hydrosilylation reaction of PMHSi with allyl cyanide the reaction order, activation energies and rate constants have been determined. The synthesised oligomers were characterised by FTIR, H-1, C-13, NMR spectroscopy. In addition calculations using the quantum-chemical semi-empirical AM1 method for modelling reaction between [Me(MeO)(2)SiH] methyldimethoxysilane and allyl cyanide were performed to evaluate possible reaction paths. Synthesised oligomers were characterised by gel-permeation chromatography and differential scanning calorimetric analyses. Via sol-gel processes of doped with lithium trifluoromethylsulphonate (triflate) or lithium bis(trifluoromethylsulphonyl)imide oligomer systems, solid polymer electrolyte membranes have been obtained. The dependence of ionic conductivity as a function of temperature and salt concentration has been studied. The electrical conductivity of these materials at room temperature belongs to the range of 7x10(-8) to 4x10(-6) S cm(-1) and depends on the structures of grafted anion receptors and the polymer backbones. 
hydrosilylation; methylhydrosiloxane oligomers; quantum chemical calculations; kinetics