Measurements of Structural and Quadrupolar Coupling Parameters for Chloroferrocene Using Microwave Spectroscopy

Brian J. Drouin, Paul A. Cassak, Stephen G Kukolich

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Abstract

Rotational spectra for two isotopomers of chloroferrocene were measured using pulsed-beam Fourier transform microwave spectroscopy. Transitions were observed for 35Cl and 37Cl isotopomers in the 4-10 GHz range. Chlorine quadrupole coupling strengths and rotational constants were obtained from the data. The rotational constants and quadrupole coupling strengths for 35Cl are A = 1370.009(8) MHz, B = 767.342(1) MHz, C = 634.8834(6) MHz, eQqaa = -9.06(4) MHz, and eQqbb = -28.43(6) MHz and for 37Cl are A = 1362.23(2) MHz, B = 751.623(2) MHz, C = 622.324(1) MHz, eQqaa = -8.78(18) MHz, and eQqbb, = -20.76(9) MHz. These measured rotational constants were used to determine the following structural parameters of chloroferrocene: r(Fe-(C5H5)) = 1.594(20) Å, r(Fe-(C5H4Cl)) = 1.699(13) Å, r(C-C) = 1.7204(9) Å, and r(C-C) = 1.4329(7) Å. No evidence for internal rotation was observed in the microwave spectrum.

Original languageEnglish (US)
Pages (from-to)2868-2871
Number of pages4
JournalInorganic Chemistry
Volume36
Issue number13
StatePublished - 1997

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Microwave spectroscopy
Chlorine
Fourier transforms
Microwaves
microwaves
quadrupoles
spectroscopy
microwave spectra
rotational spectra
chlorine

ASJC Scopus subject areas

  • Inorganic Chemistry

Cite this

Measurements of Structural and Quadrupolar Coupling Parameters for Chloroferrocene Using Microwave Spectroscopy. / Drouin, Brian J.; Cassak, Paul A.; Kukolich, Stephen G.

In: Inorganic Chemistry, Vol. 36, No. 13, 1997, p. 2868-2871.

Research output: Contribution to journalArticle

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title = "Measurements of Structural and Quadrupolar Coupling Parameters for Chloroferrocene Using Microwave Spectroscopy",
abstract = "Rotational spectra for two isotopomers of chloroferrocene were measured using pulsed-beam Fourier transform microwave spectroscopy. Transitions were observed for 35Cl and 37Cl isotopomers in the 4-10 GHz range. Chlorine quadrupole coupling strengths and rotational constants were obtained from the data. The rotational constants and quadrupole coupling strengths for 35Cl are A = 1370.009(8) MHz, B = 767.342(1) MHz, C = 634.8834(6) MHz, eQqaa = -9.06(4) MHz, and eQqbb = -28.43(6) MHz and for 37Cl are A = 1362.23(2) MHz, B = 751.623(2) MHz, C = 622.324(1) MHz, eQqaa = -8.78(18) MHz, and eQqbb, = -20.76(9) MHz. These measured rotational constants were used to determine the following structural parameters of chloroferrocene: r(Fe-(C5H5)) = 1.594(20) {\AA}, r(Fe-(C5H4Cl)) = 1.699(13) {\AA}, r(C-C) = 1.7204(9) {\AA}, and r(C-C) = 1.4329(7) {\AA}. No evidence for internal rotation was observed in the microwave spectrum.",
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T1 - Measurements of Structural and Quadrupolar Coupling Parameters for Chloroferrocene Using Microwave Spectroscopy

AU - Drouin, Brian J.

AU - Cassak, Paul A.

AU - Kukolich, Stephen G

PY - 1997

Y1 - 1997

N2 - Rotational spectra for two isotopomers of chloroferrocene were measured using pulsed-beam Fourier transform microwave spectroscopy. Transitions were observed for 35Cl and 37Cl isotopomers in the 4-10 GHz range. Chlorine quadrupole coupling strengths and rotational constants were obtained from the data. The rotational constants and quadrupole coupling strengths for 35Cl are A = 1370.009(8) MHz, B = 767.342(1) MHz, C = 634.8834(6) MHz, eQqaa = -9.06(4) MHz, and eQqbb = -28.43(6) MHz and for 37Cl are A = 1362.23(2) MHz, B = 751.623(2) MHz, C = 622.324(1) MHz, eQqaa = -8.78(18) MHz, and eQqbb, = -20.76(9) MHz. These measured rotational constants were used to determine the following structural parameters of chloroferrocene: r(Fe-(C5H5)) = 1.594(20) Å, r(Fe-(C5H4Cl)) = 1.699(13) Å, r(C-C) = 1.7204(9) Å, and r(C-C) = 1.4329(7) Å. No evidence for internal rotation was observed in the microwave spectrum.

AB - Rotational spectra for two isotopomers of chloroferrocene were measured using pulsed-beam Fourier transform microwave spectroscopy. Transitions were observed for 35Cl and 37Cl isotopomers in the 4-10 GHz range. Chlorine quadrupole coupling strengths and rotational constants were obtained from the data. The rotational constants and quadrupole coupling strengths for 35Cl are A = 1370.009(8) MHz, B = 767.342(1) MHz, C = 634.8834(6) MHz, eQqaa = -9.06(4) MHz, and eQqbb = -28.43(6) MHz and for 37Cl are A = 1362.23(2) MHz, B = 751.623(2) MHz, C = 622.324(1) MHz, eQqaa = -8.78(18) MHz, and eQqbb, = -20.76(9) MHz. These measured rotational constants were used to determine the following structural parameters of chloroferrocene: r(Fe-(C5H5)) = 1.594(20) Å, r(Fe-(C5H4Cl)) = 1.699(13) Å, r(C-C) = 1.7204(9) Å, and r(C-C) = 1.4329(7) Å. No evidence for internal rotation was observed in the microwave spectrum.

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