Abstract
A complete set of stationary points of the cyclopropenyl cation and radical and that of the singlet and triplet states of the cyclopropenyl anion were investigated semiempirically. The Wiberg parametrization of the CNDO/2 method was used and the geometry of the systems under study was fully optimized. For the cation, radical and anion (in the case of the anion the triplet ground state and the singlet first excited state), one, three, one and six stationary structures were found, respectively. With each of the four types of systems only one stationary state lies in a real energy minimum. Some of the other structures found are activated complexes in the isomerization reactions which are of importance for derivatives of the parent systems. An unusual type of the Jahn-Teller distortion, specific for symmetric, cyclic systems, is reported.
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