Reaktivitätsabschätzungen an substituierten Phenolen mit Hilfe semiempirischer MO-Methoden / Estimations of Reactivity on Substituted Phenols by Semiempirical MO-methods

Abstract

Abstract The electron density distributions for a series of phenol derivatives in the ground state are calculated by HMO, EHT, CNDO, and MINDO/2 methods. The values thus obtained provide an explanation for the point of attack in electrophilic substitution reactions, a feature of particular interest being the displacement of a substituent by the attacking agent. The results of the applied MO-methods are compared and discussed.