Proposed mechanism for the isomerization of the first parent tricarbollide, [nido-7,8,9-C3B8H11]-, to [nido-7,8,10-C3B8H11]-

Roger Rousseau, Stephen Lee, Enric Canadell, Francesc Teixidor, Clara Viñas, Bohumil Štíbr

Research output: Contribution to journalArticle

23 Citations (Scopus)

Abstract

The potential energy surface of [C3B8H11]- at and around the global energy minimum [nido-7,8,10-C3B8H11]-, the local energy minimum [nido-7,8,9-C3B8H11]- as well as the lowest energy path between the two minima has been studied by means of second moment scaled Hückel type calculations. The greater stability of [nido-7,8,10-C3B8H11]- with respect to [nido-7,8,9-C3B8H11]- is shown to be due to the better stabilization of the HOMO and second HOMO by the carbon atoms in the former geometry. A mechanism for the interconversion of the two isomers is proposed.

Original languageEnglish
Pages (from-to)277-281
Number of pages5
JournalNew Journal of Chemistry
Volume20
Issue number3
Publication statusPublished - Jan 1 1996

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)
  • Materials Chemistry

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