The mechanism of oxirane ring opening was studied by ab initio [RHF, ROHF, GVB/DH, RHF/SBK(p, d)] calculations. The strained structure of oxiranes and their complexes with aliphatic alcohols and amines is characterized by low-lying biradical states whose thermal population leads to the ring opening. The examined oxirane ring opening reacitons have low activation energy (<10 kcal mol-1) and are catalyzed by labile hydrogen atoms in hydroxy and amino groups of the reaction complex.
Russian Journal of Applied Chemistry – Springer Journals
Published: Jun 29, 2010
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