Abstract
The interaction of silica silanol groups with acid chlorides (SOCl 2 and CH 3 COCl) has been studied by the semiempirical quantum chemical MNDO and AM1 procedures. First, the acid chlorides react with silanol groups forming mono-orthoesters of acid chlorides. For thionyl and acetyl chloride reactions this step is appreciably exothermic (238.1 and 50.6 kJ mol −1 , respectively). The next endothermic step involves the elimination of HCl (−56.5 and −17.6 kJ mol −1 respectively), and the last step in the silica chlorination process is the most endothermic (−150.6 kJ mol −1 ). The activation energies of the first exothermic step are rather low and those for the subsequent steps are considerably larger and approximately equal.
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More From: Colloids and Surfaces A: Physicochemical and Engineering Aspects
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