Determination of structural parameters for the half-sandwich compounds cyclopentadienyl thallium and cyclopentadienyl indium and indium quadrupole coupling for cyclopentadienyl indium using microwave spectroscopy

B. J. Drouin, P. A. Cassak, P. M. Briggs, S. G. Kukolich

Research output: Contribution to journalArticle

10 Scopus citations

Abstract

Microwave rotational transitions for J′←J=2←1 and 3←2 were measured in the 7-11 GHz range for three isotopomers of (C5H5)In. Similar transitions (up to J′←J=5←4) for eight isotopomers of (C5H5)Tl were measured in the 5-15 GHz range. The rotational constants of the most abundant isotopomers are B(Cp 203Tl)=1467.9730(11) MHz, B(Cp 205Tl) =1465.0723(14) MHz, B(Cp 113In)=1809.9785(30) MHz, and B(Cp 115In)=1800.8199(18) MHz (Cp=C5H5). The quadrupole coupling strengths for the indium compounds are eQq(Cp 113In)=-118.397(69) MHz and eQq(Cp 115In)=-119.981(31) MHz. Spectra for single-substitution 13C isotopomers were seen in natural abundance. Deuterated samples of CpTl were prepared to obtain spectra for deuterium-substituted isotopomers. Analysis of the spectra allowed the determination of the following structural parameters; for (C5H5)Tl, r(Tl-C5) =2.413(3) Å, r(C-C)=1.421(10) Å, r(C-H)=1.082(9) Å and 〈C5-H=0.9(2)° (C5 represents the planar, 5-carbon ring of C5H5), and for (C5H5)In, r(In-C5)=2.314(4) Å and r(C-C)=1.426(6) Å. A Kraitchman analysis was performed on the available isotopomers for comparison of r0 and rs values. Both structural analyses indicate that the hydrogen atoms in (C5H5)Tl are bent slightly out of the carbon plane away from the coordinated metal atom.

Original languageEnglish (US)
Pages (from-to)3766-3773
Number of pages8
JournalJournal of Chemical Physics
Volume107
Issue number10
DOIs
StatePublished - Sep 8 1997

ASJC Scopus subject areas

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

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