The Cope rearrangement in theoretical retrospect

This critical review highlights intricacies of the computational study of t he Cope rearrangement of 1,5-hexadiene and its derivatives. It is demonstra ted that a realistic potential energy surface in the transition region can be obtained only at very high levels of approximation. The emphasis is on t he reasons why some generally reliable methods fail to make even qualitativ ely correct predictions about this reaction. (C) 2001 Elsevier Science BN. All rights reserved.