Stabilisation of the [6]-prismane structure by silicon substitution

Abstract: Using the second-order Møller–Plesset perturbation (MP2) theoretic method and the cc-pVDZ basis set, it is shown that with an increase in the number of carbon atoms substituted by silicon, the [6]-prismane structure becomes increasingly more stable, relative to the two isolated benzene (like) structures. A similar trend is observed for germanium substituted prismanes as well. Extending this investigation, the stability of benzene-capped fullerene (C ₆₀ fused with benzene) is also investigated. Graphical Abstract: Synopsis: Ab initio calculations show that the stability of the [6]-prismane structure increases with an increase in the substitution of carbon atoms in the individual benzene rings by silicon or germanium atoms. [Figure not available: see fulltext.].