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Some recent developments in quantum organic chemistry
Ciba Foundation Symposium
|January 1, 1978
Abstract:
The present status of attempted to calculate chemical behaviour in organic chemistry in a quantitative manner is reviewed. Results given by a new semiempirical SCF MO method (MNDO) are reported. Specific topics discussed include the calculation of molecular vibration frequencies, entropies, specific heats, entropies of activation, kinetic isotope effects, and the mechanisms of several organic reactions, in particular the Diels-Alder reaction and the Cope rearrangment.