Wiley InterScience Backfile Collection 1832-2000
Chemistry and Pharmacology
Molecular mechanics (MM3) calculations were carried out on the title compounds. Comparison between the MM3 results and those of semi-empirical and ab initio calculations and experiment indicates that the MM3 results are at least as good as results of much more expensive calculations. The MM3 calculations predict that unlike corannulene and cyclopentacorannulene, the transition state of the bowl-to-bowl inversion of the related C30H10 is non-planar, and the activation barrier is too high for this motion to occur.
Type of Medium: