Abstract
Semi-empirical and ab initio calculations are reported for the five C 78 fullerenes with isolated pentagons. The optimized geometries and relative stabilities are discussed. The D 3h 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 C 2v structure which has recently been observed experimentally together with two other isomers. Infrared spectra are predicted for all five isomers.
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