Excited biradical states in oxirane ring opening |
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Authors: | K K Kalnin’sh |
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Institution: | (1) School of Chemistry and Environment, South China Normal University, 510631 Guangzhou, People’s Republic of China; |
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Abstract: | 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. |
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Keywords: | |
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