The gas-phase structure of chloroferrocene from microwave spectra

Brian J. Drouin, Jennifer J. Dannemiller, Stephen G Kukolich

Research output: Contribution to journalArticle

11 Citations (Scopus)

Abstract

Rotational spectra for ten isotopomers of chloroferrocene were measured using pulsed-beam Fourier transform microwave spectroscopy. Rotational transitions due to both "a" and "b" dipole moments were measured in the 4-12 GHz range. Thirty rotational constants were determined from microwave data for the normal, 54Fe, 57Fe, 37Cl, and six unique 13C isotopomers, by fitting the microwave data using a rigid rotor Hamiltonian with centrifugal distortion and quadrupole coupling terms. The moments of inertia of the isotopomers were used in Kraitchman and in least-squares fitting analyses to determine gas-phase structural parameters. The unsubstituted cyclopentadienyl (C5H5) ligand was determined to have essentially fivefold local symmetry, while the chlorinated cyclopentadienyl ligand shows small, but significant distortions from the fivefold symmetry. The C-Cl bond is bent 2.7(6)° from the plane of carbon atoms. This substituted C5H4Cl ligand is tilted 1.4(5)° with respect to the unsubstituted C5H5 ligand. The carbon atoms of the two cyclopentadienyl ligands are eclipsed, similar to normal ferrocene. The average Fe-C distance is 2.042(9) Å. The estimated displacement of C-H bonds out of the planes of the carbon atoms is 4(2)° away from the metal atom.

Original languageEnglish (US)
Pages (from-to)747-751
Number of pages5
JournalThe Journal of Chemical Physics
Volume112
Issue number2
StatePublished - Jan 8 2000

Fingerprint

microwave spectra
Phase structure
Gases
Microwaves
vapor phases
Ligands
ligands
Atoms
Carbon
microwaves
atoms
carbon
Microwave spectroscopy
Rigid rotors
Hamiltonians
rigid rotors
Dipole moment
rotational spectra
symmetry
moments of inertia

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

The gas-phase structure of chloroferrocene from microwave spectra. / Drouin, Brian J.; Dannemiller, Jennifer J.; Kukolich, Stephen G.

In: The Journal of Chemical Physics, Vol. 112, No. 2, 08.01.2000, p. 747-751.

Research output: Contribution to journalArticle

Drouin, Brian J. ; Dannemiller, Jennifer J. ; Kukolich, Stephen G. / The gas-phase structure of chloroferrocene from microwave spectra. In: The Journal of Chemical Physics. 2000 ; Vol. 112, No. 2. pp. 747-751.
@article{c12f3d9dd4ee4f74b023f723e27feeb0,
title = "The gas-phase structure of chloroferrocene from microwave spectra",
abstract = "Rotational spectra for ten isotopomers of chloroferrocene were measured using pulsed-beam Fourier transform microwave spectroscopy. Rotational transitions due to both {"}a{"} and {"}b{"} dipole moments were measured in the 4-12 GHz range. Thirty rotational constants were determined from microwave data for the normal, 54Fe, 57Fe, 37Cl, and six unique 13C isotopomers, by fitting the microwave data using a rigid rotor Hamiltonian with centrifugal distortion and quadrupole coupling terms. The moments of inertia of the isotopomers were used in Kraitchman and in least-squares fitting analyses to determine gas-phase structural parameters. The unsubstituted cyclopentadienyl (C5H5) ligand was determined to have essentially fivefold local symmetry, while the chlorinated cyclopentadienyl ligand shows small, but significant distortions from the fivefold symmetry. The C-Cl bond is bent 2.7(6)° from the plane of carbon atoms. This substituted C5H4Cl ligand is tilted 1.4(5)° with respect to the unsubstituted C5H5 ligand. The carbon atoms of the two cyclopentadienyl ligands are eclipsed, similar to normal ferrocene. The average Fe-C distance is 2.042(9) {\AA}. The estimated displacement of C-H bonds out of the planes of the carbon atoms is 4(2)° away from the metal atom.",
author = "Drouin, {Brian J.} and Dannemiller, {Jennifer J.} and Kukolich, {Stephen G}",
year = "2000",
month = "1",
day = "8",
language = "English (US)",
volume = "112",
pages = "747--751",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics Publising LLC",
number = "2",

}

TY - JOUR

T1 - The gas-phase structure of chloroferrocene from microwave spectra

AU - Drouin, Brian J.

AU - Dannemiller, Jennifer J.

AU - Kukolich, Stephen G

PY - 2000/1/8

Y1 - 2000/1/8

N2 - Rotational spectra for ten isotopomers of chloroferrocene were measured using pulsed-beam Fourier transform microwave spectroscopy. Rotational transitions due to both "a" and "b" dipole moments were measured in the 4-12 GHz range. Thirty rotational constants were determined from microwave data for the normal, 54Fe, 57Fe, 37Cl, and six unique 13C isotopomers, by fitting the microwave data using a rigid rotor Hamiltonian with centrifugal distortion and quadrupole coupling terms. The moments of inertia of the isotopomers were used in Kraitchman and in least-squares fitting analyses to determine gas-phase structural parameters. The unsubstituted cyclopentadienyl (C5H5) ligand was determined to have essentially fivefold local symmetry, while the chlorinated cyclopentadienyl ligand shows small, but significant distortions from the fivefold symmetry. The C-Cl bond is bent 2.7(6)° from the plane of carbon atoms. This substituted C5H4Cl ligand is tilted 1.4(5)° with respect to the unsubstituted C5H5 ligand. The carbon atoms of the two cyclopentadienyl ligands are eclipsed, similar to normal ferrocene. The average Fe-C distance is 2.042(9) Å. The estimated displacement of C-H bonds out of the planes of the carbon atoms is 4(2)° away from the metal atom.

AB - Rotational spectra for ten isotopomers of chloroferrocene were measured using pulsed-beam Fourier transform microwave spectroscopy. Rotational transitions due to both "a" and "b" dipole moments were measured in the 4-12 GHz range. Thirty rotational constants were determined from microwave data for the normal, 54Fe, 57Fe, 37Cl, and six unique 13C isotopomers, by fitting the microwave data using a rigid rotor Hamiltonian with centrifugal distortion and quadrupole coupling terms. The moments of inertia of the isotopomers were used in Kraitchman and in least-squares fitting analyses to determine gas-phase structural parameters. The unsubstituted cyclopentadienyl (C5H5) ligand was determined to have essentially fivefold local symmetry, while the chlorinated cyclopentadienyl ligand shows small, but significant distortions from the fivefold symmetry. The C-Cl bond is bent 2.7(6)° from the plane of carbon atoms. This substituted C5H4Cl ligand is tilted 1.4(5)° with respect to the unsubstituted C5H5 ligand. The carbon atoms of the two cyclopentadienyl ligands are eclipsed, similar to normal ferrocene. The average Fe-C distance is 2.042(9) Å. The estimated displacement of C-H bonds out of the planes of the carbon atoms is 4(2)° away from the metal atom.

UR - http://www.scopus.com/inward/record.url?scp=0001105094&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0001105094&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:0001105094

VL - 112

SP - 747

EP - 751

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 2

ER -