Stabilizing influence of silicon substitution on dibenzene and its isomers.

Koner, Arghadip; Sathyamurthy, Narayanasami

Abstract: 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.Graphical Abstract: Ab initio calculations suggest that silicon analogs of several isomers of unstable dibenzene moiety are stable. While the most stable isomers of Si12H12 have all tetrahedral silicon atoms, some of the stable isomers do contain Si=Si bonds, suggesting that they may be amenable to experimental observation.

ISOMERS; CONTINUOUS geometries; NATURAL orbitals; SILICON; POTENTIAL energy

Journal of Chemical Sciences, 2019, Vol 131, Issue 1, p1

0974-3626

Academic Journal

10.1007/s12039-018-1576-3