Microwave measurements of the rotational spectrum for cyclopentadienyl-cobalt dicarbonyl

M. A. Roehrig; Qi Qi Chen; S. T. Haubrich; S. G. Kukolich

doi:10.1016/0009-2614(91)85103-4

Microwave measurements of the rotational spectrum for cyclopentadienyl-cobalt dicarbonyl

M. A. Roehrig, Qi Qi Chen, S. T. Haubrich, S. G. Kukolich

Chemistry and Biochemistry

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Abstract

Rotational transitions in the 6-18 GHz range were measured for cyclopentadienyl-cobalt dicarbonyl (CpCo(CO)₂) using a Flygare-Balle type pulsed beam spectrometer. Splitting and additional transitions due to hindered internal rotation and cobalt quadrupole coupling were observed in the spectrum. Analysis of the spectrum provided the rotational constants A=1625(20), B=1257(2) and C=876(2) MHz. This molecule appears to have a tenfold barrier to rotation of the -Co(CO)₂ fragment about the C₅ axis of the Cp group. The potential energy barrier to internal rotation is V₁₀=0.82(20) THz (0.3 kJ/mol). The value of the OCCoCO angle was found to be θ=98(5)°. This and other structure parameters will be compared with electron diffraction results. The ⁵⁹Co quadrupole coupling components are eQq_aa=12(4) MHz and eQq_bb=132(4) MHz.

Original language	English (US)
Pages (from-to)	84-88
Number of pages	5
Journal	Chemical Physics Letters
Volume	183
Issue number	1-2
DOIs	https://doi.org/10.1016/0009-2614(91)85103-4
State	Published - Aug 23 1991

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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@article{f5a20aef03f8400b98c4e77e54d6c1a7,

title = "Microwave measurements of the rotational spectrum for cyclopentadienyl-cobalt dicarbonyl",

abstract = "Rotational transitions in the 6-18 GHz range were measured for cyclopentadienyl-cobalt dicarbonyl (CpCo(CO)2) using a Flygare-Balle type pulsed beam spectrometer. Splitting and additional transitions due to hindered internal rotation and cobalt quadrupole coupling were observed in the spectrum. Analysis of the spectrum provided the rotational constants A=1625(20), B=1257(2) and C=876(2) MHz. This molecule appears to have a tenfold barrier to rotation of the -Co(CO)2 fragment about the C5 axis of the Cp group. The potential energy barrier to internal rotation is V10=0.82(20) THz (0.3 kJ/mol). The value of the OCCoCO angle was found to be θ=98(5)°. This and other structure parameters will be compared with electron diffraction results. The 59Co quadrupole coupling components are eQqaa=12(4) MHz and eQqbb=132(4) MHz.",

author = "Roehrig, {M. A.} and Chen, {Qi Qi} and Haubrich, {S. T.} and Kukolich, {S. G.}",

note = "Funding Information: Acknowledgement is made to the donors of the Petroleum Research Fund, administered by the American Chemical Society, for partial support for this research. Partial support for this research was provided by a Research Corporation, Flinn Foundation Award to S.G. Kukolich. We thank Dr. Roger E. Bumgamer for the use of his free-rotor basis program and Professor David Wigley for helpful discussions on this work. We would also like to thank James C. Shea for help in collecting spectra.",

year = "1991",

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doi = "10.1016/0009-2614(91)85103-4",

language = "English (US)",

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T1 - Microwave measurements of the rotational spectrum for cyclopentadienyl-cobalt dicarbonyl

AU - Roehrig, M. A.

AU - Chen, Qi Qi

AU - Haubrich, S. T.

AU - Kukolich, S. G.

N1 - Funding Information: Acknowledgement is made to the donors of the Petroleum Research Fund, administered by the American Chemical Society, for partial support for this research. Partial support for this research was provided by a Research Corporation, Flinn Foundation Award to S.G. Kukolich. We thank Dr. Roger E. Bumgamer for the use of his free-rotor basis program and Professor David Wigley for helpful discussions on this work. We would also like to thank James C. Shea for help in collecting spectra.

PY - 1991/8/23

Y1 - 1991/8/23

N2 - Rotational transitions in the 6-18 GHz range were measured for cyclopentadienyl-cobalt dicarbonyl (CpCo(CO)2) using a Flygare-Balle type pulsed beam spectrometer. Splitting and additional transitions due to hindered internal rotation and cobalt quadrupole coupling were observed in the spectrum. Analysis of the spectrum provided the rotational constants A=1625(20), B=1257(2) and C=876(2) MHz. This molecule appears to have a tenfold barrier to rotation of the -Co(CO)2 fragment about the C5 axis of the Cp group. The potential energy barrier to internal rotation is V10=0.82(20) THz (0.3 kJ/mol). The value of the OCCoCO angle was found to be θ=98(5)°. This and other structure parameters will be compared with electron diffraction results. The 59Co quadrupole coupling components are eQqaa=12(4) MHz and eQqbb=132(4) MHz.

AB - Rotational transitions in the 6-18 GHz range were measured for cyclopentadienyl-cobalt dicarbonyl (CpCo(CO)2) using a Flygare-Balle type pulsed beam spectrometer. Splitting and additional transitions due to hindered internal rotation and cobalt quadrupole coupling were observed in the spectrum. Analysis of the spectrum provided the rotational constants A=1625(20), B=1257(2) and C=876(2) MHz. This molecule appears to have a tenfold barrier to rotation of the -Co(CO)2 fragment about the C5 axis of the Cp group. The potential energy barrier to internal rotation is V10=0.82(20) THz (0.3 kJ/mol). The value of the OCCoCO angle was found to be θ=98(5)°. This and other structure parameters will be compared with electron diffraction results. The 59Co quadrupole coupling components are eQqaa=12(4) MHz and eQqbb=132(4) MHz.

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Microwave measurements of the rotational spectrum for cyclopentadienyl-cobalt dicarbonyl

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