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  • 1
    Electronic Resource
    Electronic Resource
    The gas-phase structure of chloroferrocene from microwave spectra (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 112 (2000), S. 747-751 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: 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. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.480708
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  • 2
    Electronic Resource
    Electronic Resource
    Microwave measurements and calculations on the molecular structure of tetracarbonyldihydroruthenium (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 109 (1998), S. 9473-9478 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The microwave rotational spectra for seven isotopomers of tetracarbonyldihydroruthenium were measured in the 4–12 GHz range using a Flygare–Balle type microwave spectrometer. The measured transition frequencies could be fit to within a few kilohertz using a rigid rotor Hamiltonian with centrifugal distortion. The rotational constants for the most abundant isotopomer are A=1234.2762(4), B=932.7016(6), and C=811.6849(6) MHz. The dipole moment is aligned with the c axis of the complex. The 21 measured rotational constants were used to determine the following structural parameters: r(Ru–H)=1.710(23) Å, r(Ru–C1)=1.952(21) Å, r(Ru–C3)=1.974(28) Å, (angle)(H–Ru–H)=87.4(2.4)°, (angle)(C1–Ru–C2)=160.6(4.3)°, (angle)(C3–Ru–C4)=101.4(1.5)°, and (angle)(Ru–C1–O1)=172.6(7.6)°. The axial carbonyl groups are bent slightly toward the hydrogen atoms. These structural parameters are in excellent agreement with the substitution coordinates determined from the Kraitchman equations, and with the structural parameters calculated using density functional theory. There was no previous structural data on this complex. The results of the microwave data and theoretical calculations both indicate C2v molecular symmetry, and show that the H atoms are separated by about 2.36 Å. These results indicate that this complex is clearly a "classical dihydride" rather than an η2-bonded, "dihydrogen" complex. Fairly large deuterium isotope effects were observed for the Ru–H bond length and H–Ru–H angle. The r0, Ru–D bond lengths were observed to be 0.03(2) Å shorter than the r0, Ru–H bond lengths. The D–Ru–D angle is 1.1° less than the H–Ru–H angle indicating that the anharmonicity effects are comparable for the bond lengths and for the interbond angle. The new results on this complex are compared with previous results on the similar dihydride complexes, H2Fe(CO)4, and H2Os(CO)4. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.477608
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  • 3
    Electronic Resource
    Electronic Resource
    Measurements of structural and quadrupole coupling parameters for bromoferrocene using microwave spectroscopy (1997)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 107 (1997), S. 6541-6548 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Rotational spectra for two isotopomers of bromoferrocene were measured using pulsed-beam Fourier transform microwave spectroscopy. Transitions were observed for the 79Br and 81Br isotopomers in the 5–9 GHz range. Rotational constants and the quadrupole coupling tensors were obtained from the data. The rotational constants and quadrupole coupling parameters for 79Br are A=1272.110(1), B=516.1125(2), C=441.3775(2), eQqaa=267.16(3), eQqab=−409.81(4), and eQqbb=21.49(4), and those for 81Br are A=1271.045(4), B=510.0079(2), C=436.7687(2), eQqaa=225.40(6), eQqab=−341.62(4), and eQqbb=15.65(4). The measured rotational constants were used to determine the following structural parameters of bromoferrocene: r(Fe–(C5H5))=1.63(2), r(Fe–(C5H4Br))=1.67(3), r(C–Br)=1.875(11), and r(C–C)=1.433(1) Å. The values of the quadrupole coupling parameters in the principal quadrupole axis systems and the C–Br bond axis systems are compared with similarly derived parameters for chloroferrocene, chlorobenzene, and bromobenzene. Previous data for chloroferrocene has been reanalyzed to obtain refined quadrupole parameters. © 1997 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.474897
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