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, Stephen G Kukolich

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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
JournalThe Journal of Chemical Physics
Volume107
Issue number10
StatePublished - Sep 8 1997

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Thallium compounds
thallium compounds
Microwave spectroscopy
Indium
indium
Indium compounds
Carbon
quadrupoles
microwaves
Atoms
Deuterium
indium compounds
spectroscopy
Hydrogen
Substitution reactions
carbon
Metals
Microwaves
deuterium
hydrogen atoms

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

@article{8a2f97cd641843ddb39bc96e011cb356,
title = "Determination of structural parameters for the half-sandwich compounds cyclopentadienyl thallium and cyclopentadienyl indium and indium quadrupole coupling for cyclopentadienyl indium using microwave spectroscopy",
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) {\AA}, r(C-C)=1.421(10) {\AA}, r(C-H)=1.082(9) {\AA} 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) {\AA} and r(C-C)=1.426(6) {\AA}. 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.",
author = "Drouin, {B. J.} and Cassak, {P. A.} and Briggs, {P. M.} and Kukolich, {Stephen G}",
year = "1997",
month = "9",
day = "8",
language = "English (US)",
volume = "107",
pages = "3766--3773",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics Publising LLC",
number = "10",

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TY - JOUR

T1 - Determination of structural parameters for the half-sandwich compounds cyclopentadienyl thallium and cyclopentadienyl indium and indium quadrupole coupling for cyclopentadienyl indium using microwave spectroscopy

AU - Drouin, B. J.

AU - Cassak, P. A.

AU - Briggs, P. M.

AU - Kukolich, Stephen G

PY - 1997/9/8

Y1 - 1997/9/8

N2 - 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.

AB - 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.

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