Abstract
AbstractThe reaction mechanism of methanol vinylation with acetylene involving a nondissociated KOH molecule was studied using the MP2/6‐311++G**//HF/6‐31+G* approach with the DMSO molecule explicitly included into reaction system. The whole conversion cycle of methanol vinylation including active nucleophile generation, bonding of the latter to the acetylene moiety yielding an intermediate carbanion, final methyl vinyl ether formation, and potassium hydroxide regeneration could be realized in the coordination shell of nondissociated KOH. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011
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