Abstract
Quantum chemical calculations at the semiempirical PM3, PM5 and the molecular density functional, B88-PW91 and B88-LYP levels were performed on possibilities of intramolecular trapping and fragmentation products of endo -bicyclo[3.2.1]octa-2,3-dien-6-ol 1 by concerted reaction mechanism. The results have indicated that cyclohexa-2,4-dien-1-ylacetaldehyde 3 and (5Z)-octa-1,5-dien-7-yn-3-ol 4 are competitive reactions and appear more favour than the intramolecular trapping product 2-oxatricyclo[4.2.1.0 3,8 ]non-4-ene 2 according to PM3 and B88-LYP levels.
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