A. P. Marchand, R. Shukla, A. Burritt
Aug 7, 1995
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Journal
Tetrahedron
Abstract
Abstract The structure of the 1:1 cycloadduct which is formed via thermal reaction of cyclopentadiene (CPD) with hexacyclo[10.2.1.02,11.04,9.04,14.09,13]pentadeca-5,7-diene-3,10-dione (1) has been shown unequivocally to possess structure 3b via application of X-ray crystallographic methods. The results of semiempirical MO calculations (AM1 Hamiltonian), taken together with MMX calculational results and conclusions that arise via FMO-based arguments, suggest that electronic and steric effects each may play an important role in directing the course of the cycloaddition reactions studied herein.