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

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 journal › Article › peer-review

24 Scopus citations

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 language	English
Pages (from-to)	277-281
Number of pages	5
Journal	New Journal of Chemistry
Volume	20
Issue number	3
State	Published - 1996
Externally published	Yes

Cite this

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

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 H{\"u}ckel 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.",

author = "Roger Rousseau and Stephen Lee and Enric Canadell and Francesc Teixidor and Clara Vi{\~n}as and Bohumil {\v S}t{\'i}br",

year = "1996",

language = "English",

volume = "20",

pages = "277--281",

journal = "New Journal of Chemistry",

issn = "1144-0546",

publisher = "Royal Society of Chemistry",

number = "3",

}

TY - JOUR

T1 - Proposed mechanism for the isomerization of the first parent tricarbollide, [nido-7,8,9-C3B8H11]-, to [nido-7,8,10-C3B8H11]-

AU - Rousseau, Roger

AU - Lee, Stephen

AU - Canadell, Enric

AU - Teixidor, Francesc

AU - Viñas, Clara

AU - Štíbr, Bohumil

PY - 1996

Y1 - 1996

N2 - 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.

AB - 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.

UR - https://www.scopus.com/pages/publications/0000640774

M3 - Article

AN - SCOPUS:0000640774

SN - 1144-0546

VL - 20

SP - 277

EP - 281

JO - New Journal of Chemistry

JF - New Journal of Chemistry

IS - 3

ER -

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

Abstract

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