Fischer and Schrock Carbene Complexes: A Molecular Modeling Exercise

An exercise in molecular modeling that demonstrates the distinctive features of Fischer and Schrock carbene complexes is presented. Semi-empirical calculations (PM3) demonstrate the singlet ground electronic state, restricted rotation about the C–Y bond, the positive charge on the carbon atom, and hence, the electrophilic nature of the Fischer carbene complex. Likewise, the triplet ground state of the Schrock carbene complex, along with the negative charge on the carbon atom and nucleophilic behavior, is also demonstrated.

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