Determination of structural parameters for ferrocenecarboxaldehyde using Fourier transform microwave spectroscopy

Ranga Subramanian, Chandana Karunatilaka, Riley O. Schock, Brian J. Drouin, Paul A. Cassak, Stephen G Kukolich

Research output: Contribution to journalArticle

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Abstract

Gas-phase structural parameters for ferrocenecarboxaldehyde have been determined using Fourier transform microwave spectroscopy. Rotational transitions due to a -, b -, and c -type dipole moments were measured. Eighteen rotational constants were determined by fitting the measured transitions of various isotopomers using a rigid rotor Hamiltonian with centrifugal distortion constants. Least-squares fit and Kraitchman analyses have been used to determine the gas-phase structural parameters and the atomic coordinates of the molecule using the rotational constants for various isotopomers. Structural parameters determined from the least-squares fit are the Fe-C bond lengths to the cyclopentadienyl rings, r (Fe-C) =2.047 (4) Å, and the distance between the carbon atoms of the cyclopentadienyl rings, r (C-C) =1.430 (2) Å and r (C1 - C 1′) =1.46 (1) Å of ring carbon and aldehyde carbon atom. Structural parameters were also obtained using density-functional theory calculations, and these were quite helpful in resolving ambiguities in the structural fit analysis, and providing some fixed parameters for the structural analysis. The results of the least squares and the calculations indicate that the carbon atoms of the Cp groups for ferrocenecarboxaldehyde are in an eclipsed conformation in the ground vibrational state.

Original languageEnglish (US)
Article number054317
JournalThe Journal of Chemical Physics
Volume123
Issue number5
DOIs
StatePublished - 2005

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Microwave spectroscopy
Fourier transforms
Carbon
microwaves
Atoms
spectroscopy
carbon
Gases
Rigid rotors
rings
Hamiltonians
vapor phases
Dipole moment
Bond length
atoms
rigid rotors
Aldehydes
Structural analysis
Density functional theory
Conformations

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Determination of structural parameters for ferrocenecarboxaldehyde using Fourier transform microwave spectroscopy. / Subramanian, Ranga; Karunatilaka, Chandana; Schock, Riley O.; Drouin, Brian J.; Cassak, Paul A.; Kukolich, Stephen G.

In: The Journal of Chemical Physics, Vol. 123, No. 5, 054317, 2005.

Research output: Contribution to journalArticle

Subramanian, Ranga ; Karunatilaka, Chandana ; Schock, Riley O. ; Drouin, Brian J. ; Cassak, Paul A. ; Kukolich, Stephen G. / Determination of structural parameters for ferrocenecarboxaldehyde using Fourier transform microwave spectroscopy. In: The Journal of Chemical Physics. 2005 ; Vol. 123, No. 5.
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abstract = "Gas-phase structural parameters for ferrocenecarboxaldehyde have been determined using Fourier transform microwave spectroscopy. Rotational transitions due to a -, b -, and c -type dipole moments were measured. Eighteen rotational constants were determined by fitting the measured transitions of various isotopomers using a rigid rotor Hamiltonian with centrifugal distortion constants. Least-squares fit and Kraitchman analyses have been used to determine the gas-phase structural parameters and the atomic coordinates of the molecule using the rotational constants for various isotopomers. Structural parameters determined from the least-squares fit are the Fe-C bond lengths to the cyclopentadienyl rings, r (Fe-C) =2.047 (4) {\AA}, and the distance between the carbon atoms of the cyclopentadienyl rings, r (C-C) =1.430 (2) {\AA} and r (C1 - C 1′) =1.46 (1) {\AA} of ring carbon and aldehyde carbon atom. Structural parameters were also obtained using density-functional theory calculations, and these were quite helpful in resolving ambiguities in the structural fit analysis, and providing some fixed parameters for the structural analysis. The results of the least squares and the calculations indicate that the carbon atoms of the Cp groups for ferrocenecarboxaldehyde are in an eclipsed conformation in the ground vibrational state.",
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