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Abstract:
Semi-empirical and ab initio calculations are reported for the five C78 fullerenes with isolated pentagons. The optimized geometries and relative stabilities are discussed. The D3h structure previously favored on the basis of simple Hückel arguments is found to be the least stable isomer at all theoretical levels applied. The most stable isomer corresponds to a C2v structure which has recently been observed experimentally together with two other isomers. Infrared spectra are predicted for all five isomers.
