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

Asif Equbal, Shwetha Srinivasan, Narayanasami Sathyamurthy

Research output: Contribution to journalArticlepeer-review

Abstract

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.].

Original languageEnglish (US)
Pages (from-to)911-917
Number of pages7
JournalJournal of Chemical Sciences
Volume129
Issue number7
DOIs
StatePublished - Jul 1 2017

Keywords

  • benzene-capped fullerene
  • germanobenzene
  • silabenzene
  • [6]-Prismane

ASJC Scopus subject areas

  • Chemistry(all)

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