Microwave measurements of rhenium quadrupole coupling in cyclopentadienyl rhenium tricarbonyl

B. J. Drouin, P. A. Cassak, Stephen G Kukolich

Research output: Contribution to journalArticle

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Abstract

Microwave measurements of rotational transitions for cyclopentadienyl rhenium tricarbonyl were performed in the gas phase using pulsed beam Fourier transform microwave spectroscopy. One hundred and sixty five transitions were assigned to two isotopomers of rhenium. The location of the rhenium atom near the center of mass produced significant overlap between the spectra of the two isotopomers. The data were accurately fit using a symmetric top, rigid rotor Hamiltonian that included nuclear quadrupole coupling and centrifugal distortion constants. The rotational constants obtained were B(187Re) = 724.9794(2), B(185Re) = 724.9795(2). The quadrupole coupling constants obtained were eQq(187Re) = 614.464(12) and eQq(185Re) = 649.273(14) MHz. The successful fitting of the measured spectra to a symmetric top Hamiltonian indicates that the cyclopentadienyl group retains C5v symmetry, and the Re(CO)3 group C3v symmetry in the gas phase. The measured rotational constants are in reasonable agreement with those calculated from the structural parameters obtained in the earlier x-ray work. The Re quadrupole coupling constants obtained are compared with values for other complexes.

Original languageEnglish (US)
Pages (from-to)8878-8883
Number of pages6
JournalThe Journal of Chemical Physics
Volume108
Issue number21
StatePublished - Jun 1 1998

Fingerprint

Rhenium
Microwave measurement
Hamiltonians
rhenium
quadrupoles
Gases
Microwave spectroscopy
Rigid rotors
microwaves
Carbon Monoxide
Fourier transforms
X rays
Atoms
vapor phases
rigid rotors
symmetry
center of mass
cyclopentadienyl tricarbonyl rhenium
spectroscopy
atoms

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Microwave measurements of rhenium quadrupole coupling in cyclopentadienyl rhenium tricarbonyl. / Drouin, B. J.; Cassak, P. A.; Kukolich, Stephen G.

In: The Journal of Chemical Physics, Vol. 108, No. 21, 01.06.1998, p. 8878-8883.

Research output: Contribution to journalArticle

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abstract = "Microwave measurements of rotational transitions for cyclopentadienyl rhenium tricarbonyl were performed in the gas phase using pulsed beam Fourier transform microwave spectroscopy. One hundred and sixty five transitions were assigned to two isotopomers of rhenium. The location of the rhenium atom near the center of mass produced significant overlap between the spectra of the two isotopomers. The data were accurately fit using a symmetric top, rigid rotor Hamiltonian that included nuclear quadrupole coupling and centrifugal distortion constants. The rotational constants obtained were B(187Re) = 724.9794(2), B(185Re) = 724.9795(2). The quadrupole coupling constants obtained were eQq(187Re) = 614.464(12) and eQq(185Re) = 649.273(14) MHz. The successful fitting of the measured spectra to a symmetric top Hamiltonian indicates that the cyclopentadienyl group retains C5v symmetry, and the Re(CO)3 group C3v symmetry in the gas phase. The measured rotational constants are in reasonable agreement with those calculated from the structural parameters obtained in the earlier x-ray work. The Re quadrupole coupling constants obtained are compared with values for other complexes.",
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AU - Kukolich, Stephen G

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N2 - Microwave measurements of rotational transitions for cyclopentadienyl rhenium tricarbonyl were performed in the gas phase using pulsed beam Fourier transform microwave spectroscopy. One hundred and sixty five transitions were assigned to two isotopomers of rhenium. The location of the rhenium atom near the center of mass produced significant overlap between the spectra of the two isotopomers. The data were accurately fit using a symmetric top, rigid rotor Hamiltonian that included nuclear quadrupole coupling and centrifugal distortion constants. The rotational constants obtained were B(187Re) = 724.9794(2), B(185Re) = 724.9795(2). The quadrupole coupling constants obtained were eQq(187Re) = 614.464(12) and eQq(185Re) = 649.273(14) MHz. The successful fitting of the measured spectra to a symmetric top Hamiltonian indicates that the cyclopentadienyl group retains C5v symmetry, and the Re(CO)3 group C3v symmetry in the gas phase. The measured rotational constants are in reasonable agreement with those calculated from the structural parameters obtained in the earlier x-ray work. The Re quadrupole coupling constants obtained are compared with values for other complexes.

AB - Microwave measurements of rotational transitions for cyclopentadienyl rhenium tricarbonyl were performed in the gas phase using pulsed beam Fourier transform microwave spectroscopy. One hundred and sixty five transitions were assigned to two isotopomers of rhenium. The location of the rhenium atom near the center of mass produced significant overlap between the spectra of the two isotopomers. The data were accurately fit using a symmetric top, rigid rotor Hamiltonian that included nuclear quadrupole coupling and centrifugal distortion constants. The rotational constants obtained were B(187Re) = 724.9794(2), B(185Re) = 724.9795(2). The quadrupole coupling constants obtained were eQq(187Re) = 614.464(12) and eQq(185Re) = 649.273(14) MHz. The successful fitting of the measured spectra to a symmetric top Hamiltonian indicates that the cyclopentadienyl group retains C5v symmetry, and the Re(CO)3 group C3v symmetry in the gas phase. The measured rotational constants are in reasonable agreement with those calculated from the structural parameters obtained in the earlier x-ray work. The Re quadrupole coupling constants obtained are compared with values for other complexes.

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