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

22 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 - 1996

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Potential energy surfaces
Isomerization
Isomers
Carbon
Stabilization
Atoms
Geometry

ASJC Scopus subject areas

  • Chemistry(all)

Cite this

Proposed mechanism for the isomerization of the first parent tricarbollide, [nido-7,8,9-C3B8H11]-, to [nido-7,8,10-C3B8H11]- . / Rousseau, Roger; Lee, Stephen; Canadell, Enric; Teixidor, Francesc; Viñas, Clara; Štíbr, Bohumil.

In: New Journal of Chemistry, Vol. 20, No. 3, 1996, p. 277-281.

Research output: Contribution to journalArticle

Rousseau, Roger ; Lee, Stephen ; Canadell, Enric ; Teixidor, Francesc ; Viñas, Clara ; Štíbr, Bohumil. / Proposed mechanism for the isomerization of the first parent tricarbollide, [nido-7,8,9-C3B8H11]-, to [nido-7,8,10-C3B8H11]- . In: New Journal of Chemistry. 1996 ; Vol. 20, No. 3. pp. 277-281.
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