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

Equbal, Asif; Srinivasan, Shwetha; Sathyamurthy, Narayanasami

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 ( $$\hbox {C}_{60}$$ 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.

HYDROCARBONS; MOLECULAR structure; SILICON; SUBSTITUTION reactions; CHEMICAL stability; BENZENE compounds

Journal of Chemical Sciences, 2017, Vol 129, Issue 7, p911

0974-3626

Academic Journal

10.1007/s12039-017-1264-8