AM1 computed relative equilibrium populations of the ( 5 6) and ( 5 6) methanobuckminsterfullerenes C61H2

Zdeněk Slanina, Shyi Long Lee, Filip Uhlík, Ludwik Adamowicz

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10 Citations (Scopus)

Abstract

Bridging by CH2 across the two different CC bonds in C60 is treated by the AM1 method. The C2v ( 6 6) isomer is located 29 kJ/mol above the Cs ( 5 6) structure. The computed equilibrium ratios of the isomers agree reasonably well with the available observations. A fit to experiment (based on the AM1 partition functions) yields for the isomer separation 7.6 kJ/mol, this being the best estimation at present.

Original languageEnglish (US)
Pages (from-to)490-494
Number of pages5
JournalChemical Physics Letters
Volume228
Issue number4-5
DOIs
StatePublished - Oct 7 1994

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Isomers
isomers
partitions
Experiments

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Condensed Matter Physics
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces

Cite this

AM1 computed relative equilibrium populations of the ( 5 6) and ( 5 6) methanobuckminsterfullerenes C61H2. / Slanina, Zdeněk; Lee, Shyi Long; Uhlík, Filip; Adamowicz, Ludwik.

In: Chemical Physics Letters, Vol. 228, No. 4-5, 07.10.1994, p. 490-494.

Research output: Contribution to journalArticle

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