Articles written in Journal of Chemical Sciences

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


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      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 (C₆₀ fused with benzene) is also investigated.

    • Stabilizing influence of silicon substitution on dibenzene and its isomers


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      The stabilizing effect of silicon substitution on sixteen different isomers of dibenzene (C12H12) has been investigated using second-order Møller-Plesset perturbation (MP2) theory and the cc-pVDZ basis set. While the most stable isomers of Si12H12 have only Si–Si bonds, some of the stable isomers have isolated Si=Si bonds and may be amenable to experimental observation. Vibrational frequencies were calculated for the optimized geometries at the Hartree-Fock level of theory to ensure that they corresponded to true minima on the potential energy landscape. Natural bonding orbital analysis confirms the existence of isolated Si= Si double bonds in some of the isomers. Dipole moment values were determined to check for the presence of centre of symmetry in certain geometries.

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