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Abstract
Abstract In order to re-examine the unexpected conclusion previously reported that the hybridization effect is unimportant in determining the C–C single bond length, a more reliable calculation involving the configuration interaction treatment and more elabolate calculations by the NDDO and unrestricted INDO methods have been performed. The results of the INDO-CI and unrestricted INDO calculations were in good agreement with those which were obtained by the previous calculations. According to the NDDO calculations, however, the equilibrium distances of different kinds of C–C single bonds were found to increase with the decreased s character in hybrids, although this effect was not very significant. The effect of interaction between non-adjacent atomic orbitals in determining the bond length has been discussed in full detail.
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