CH acidity of substituted cycloalkanes. III. Quantum-chemical calculation of geometric and electronic structures of molecules and anions of phenylcycloalkanes

The geometric parameters and the electron density distribution in the molecules and anions of phenylcycloalkane were determined by the MINDO/3 and CNDO/2 methods. The molecules are most stable in the parallel conformation. The planar structure is most favorable for the carbanions of these compounds. In the carbanions of the phenylcycloalkanes the negative charge is displaced from the deprotonated carbon atom to the phenyl group.