Stabilizing influence of silicon substitution on dibenzene and its isomers

  • Arghadip Koner
  • Narayanasami SathyamurthyEmail author
Regular Article


The stabilizing effect of silicon substitution on sixteen different isomers of dibenzene \((\hbox {C}_{{12}}\hbox {H}_{12})\) has been investigated using second-order Møller-Plesset perturbation (MP2) theory and the cc-pVDZ basis set. While the most stable isomers of \(\hbox {Si}_{{12}}\hbox {H}_{12 }\) have only Si–Si bonds, some of the stable isomers have isolated \(\hbox {Si}{=}\hbox {Si}\) 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 \(\hbox {Si}{=}\hbox {Si}\) 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 \(\hbox {Si}_{{12}}\hbox {H}_{{12}}\) have all tetrahedral silicon atoms, some of the stable isomers do contain \(\hbox {Si}{=}\hbox {Si}\) bonds, suggesting that they may be amenable to experimental observation.


\(\hbox {Si}_{{12}}\hbox {H}_{12 }\) hexasilabenzene dimer ab initio calculations stabilization by silicon substitution 



We are grateful to Professor Roald Hoffmann for raising the question of the relative stability of the isomers of hexasilabenzene dimer and guiding us through the project. N. Sathyamurthy is an Honorary Professor at the Jawaharlal Nehru Centre for Advanced Scientific Research, Bengaluru.

Supplementary material

12039_2018_1576_MOESM1_ESM.pdf (313 kb)
Supplementary material 1 (pdf 312 KB)


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Copyright information

© Indian Academy of Sciences 2019

Authors and Affiliations

  1. 1.Indian Institute of Science Education and Research MohaliSAS Nagar, ManauliIndia
  2. 2.Jawaharlal Nehru Centre for Advanced Scientific ResearchJakkur, BengaluruIndia

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