Measurements of the microwave spectrum and structural parameters for benzene chromium tricarbonyl

Stephen G Kukolich, S. M. Sickafoose, L. D. Flores, S. M. Breckenridge

Research output: Contribution to journalArticle

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Abstract

Microwave spectra for four isotopomers of benzene chromium tricarbonyl were measured in the 4-17 GHz range using a Flygare-Balle type pulsed beam spectrometer. Rotational constants obtained are B(52Cr)=732.8886(6) MHz and B(53Cr)=732.8966(3) MHz. Asymmetric top spectra were observed for a single 13C substitution on the benzene ring giving B( 13C-bz)=729.9606(3) and C(13C-bz)=727.9024(2) MHz. For a single 13C substitution on one of the carbonyl carbons B( 13CO)=731.9036(8) and C(13CO)=729.1657(8) MHz. Since no effects of possible internal rotation were observed on the 13C asymmetric top spectra, we can place a lower limit on the V6 potential for internal rotation of V6>4.0 THz (=1.6 kJ/mole). The centrifugal distortion constants are small, Dj=0.05 kHz and D JK=-0.05 kHz, indicating a fairly rigid structure. The 53Cr quadrupole coupling strength is low, eqQ(2(53Cr)=-12. 11(1) MHz, indicating a near octahedral charge distribution around the Cr atom. Structural parameters obtained are the center of the benzene chromium distance r(Cr-bz)=1.67(2) Å, the chromium-carbonyl bond length r(Cr-CO)=1.86(1) Å and the OC-Cr-CO interbond angle α=88(1)°.

Original languageEnglish (US)
Pages (from-to)6125-6128
Number of pages4
JournalThe Journal of Chemical Physics
Volume100
Issue number9
StatePublished - 1994

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microwave spectra
Chromium
Benzene
chromium
benzene
Microwaves
Carbon Monoxide
Substitution reactions
substitutes
Rigid structures
Charge distribution
Bond length
rigid structures
charge distribution
Spectrometers
Carbon
quadrupoles
spectrometers
Atoms
carbon

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Measurements of the microwave spectrum and structural parameters for benzene chromium tricarbonyl. / Kukolich, Stephen G; Sickafoose, S. M.; Flores, L. D.; Breckenridge, S. M.

In: The Journal of Chemical Physics, Vol. 100, No. 9, 1994, p. 6125-6128.

Research output: Contribution to journalArticle

Kukolich, Stephen G ; Sickafoose, S. M. ; Flores, L. D. ; Breckenridge, S. M. / Measurements of the microwave spectrum and structural parameters for benzene chromium tricarbonyl. In: The Journal of Chemical Physics. 1994 ; Vol. 100, No. 9. pp. 6125-6128.
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abstract = "Microwave spectra for four isotopomers of benzene chromium tricarbonyl were measured in the 4-17 GHz range using a Flygare-Balle type pulsed beam spectrometer. Rotational constants obtained are B(52Cr)=732.8886(6) MHz and B(53Cr)=732.8966(3) MHz. Asymmetric top spectra were observed for a single 13C substitution on the benzene ring giving B( 13C-bz)=729.9606(3) and C(13C-bz)=727.9024(2) MHz. For a single 13C substitution on one of the carbonyl carbons B( 13CO)=731.9036(8) and C(13CO)=729.1657(8) MHz. Since no effects of possible internal rotation were observed on the 13C asymmetric top spectra, we can place a lower limit on the V6 potential for internal rotation of V6>4.0 THz (=1.6 kJ/mole). The centrifugal distortion constants are small, Dj=0.05 kHz and D JK=-0.05 kHz, indicating a fairly rigid structure. The 53Cr quadrupole coupling strength is low, eqQ(2(53Cr)=-12. 11(1) MHz, indicating a near octahedral charge distribution around the Cr atom. Structural parameters obtained are the center of the benzene chromium distance r(Cr-bz)=1.67(2) {\AA}, the chromium-carbonyl bond length r(Cr-CO)=1.86(1) {\AA} and the OC-Cr-CO interbond angle α=88(1)°.",
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N2 - Microwave spectra for four isotopomers of benzene chromium tricarbonyl were measured in the 4-17 GHz range using a Flygare-Balle type pulsed beam spectrometer. Rotational constants obtained are B(52Cr)=732.8886(6) MHz and B(53Cr)=732.8966(3) MHz. Asymmetric top spectra were observed for a single 13C substitution on the benzene ring giving B( 13C-bz)=729.9606(3) and C(13C-bz)=727.9024(2) MHz. For a single 13C substitution on one of the carbonyl carbons B( 13CO)=731.9036(8) and C(13CO)=729.1657(8) MHz. Since no effects of possible internal rotation were observed on the 13C asymmetric top spectra, we can place a lower limit on the V6 potential for internal rotation of V6>4.0 THz (=1.6 kJ/mole). The centrifugal distortion constants are small, Dj=0.05 kHz and D JK=-0.05 kHz, indicating a fairly rigid structure. The 53Cr quadrupole coupling strength is low, eqQ(2(53Cr)=-12. 11(1) MHz, indicating a near octahedral charge distribution around the Cr atom. Structural parameters obtained are the center of the benzene chromium distance r(Cr-bz)=1.67(2) Å, the chromium-carbonyl bond length r(Cr-CO)=1.86(1) Å and the OC-Cr-CO interbond angle α=88(1)°.

AB - Microwave spectra for four isotopomers of benzene chromium tricarbonyl were measured in the 4-17 GHz range using a Flygare-Balle type pulsed beam spectrometer. Rotational constants obtained are B(52Cr)=732.8886(6) MHz and B(53Cr)=732.8966(3) MHz. Asymmetric top spectra were observed for a single 13C substitution on the benzene ring giving B( 13C-bz)=729.9606(3) and C(13C-bz)=727.9024(2) MHz. For a single 13C substitution on one of the carbonyl carbons B( 13CO)=731.9036(8) and C(13CO)=729.1657(8) MHz. Since no effects of possible internal rotation were observed on the 13C asymmetric top spectra, we can place a lower limit on the V6 potential for internal rotation of V6>4.0 THz (=1.6 kJ/mole). The centrifugal distortion constants are small, Dj=0.05 kHz and D JK=-0.05 kHz, indicating a fairly rigid structure. The 53Cr quadrupole coupling strength is low, eqQ(2(53Cr)=-12. 11(1) MHz, indicating a near octahedral charge distribution around the Cr atom. Structural parameters obtained are the center of the benzene chromium distance r(Cr-bz)=1.67(2) Å, the chromium-carbonyl bond length r(Cr-CO)=1.86(1) Å and the OC-Cr-CO interbond angle α=88(1)°.

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