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

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

Research output: Contribution to journalArticle

10 Scopus citations

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

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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