Abstract
Ab initio studies at the HF/6-31G* and B3LYP/6-31G* levels are reported for two bowl-shaped hydrocarbons related to C60: C30H12 and C36H12, of C3 and C3v symmetry, respectively. The former has an approximate heat of formation of 211 kcal/mol. Bowl-to-bowl interconversion may occur through a planar (C3h) form of ca. 64 kcal/mol greater energy having one imaginary vibrational frequency. The larger C36H12 bowl has a calculated ΔH°f of 265 kcal/mol. Its HF/6-31G*, B3LYP/6-31G*, and MM3 bond lengths are in good agreement with a recent X-ray structure. Chemical shifts for both compounds calculated by the GIAO method are in good agreement with the measured NMR spectra. The observed 13C chemical shifts increase with the extent of pyramidalization. © 1998 John Wiley & Sons, Inc. J Comput Chem 19: 189–194, 1998
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