Abstract
Quantum-chemical study on the reaction of methyl isocyanate with cyclic methanol trimer at the B3LYP/6-311++G(df,p) level of theory showed that the process involves concerted asymmetric transition state in which the formation of new N-H bond outstrips the formation of new C-O bond. The reaction of methyl isocyanate with linear methanol trimer was found to be both kinetically and thermodynamically more favorable than with cyclic trimer.
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