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  • 1. Komaguchi, Kenji
    et al.
    Nomura, K.
    Shiotani, Masaru
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry.
    Lund, Anders
    Jansson, Magnus
    Physics, Department of Quantum Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Physical and Analytical Chemistry. Kvantkemi.
    Lunell, Sten
    Physics, Department of Quantum Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Physical and Analytical Chemistry. Quantum Chemistry.
    ESR and theoretical studies of trimer radical cations of coronene2006In: Spectrochimica Acta A, Vol. 63, p. 76-Article in journal (Refereed)
  • 2. Komaguchi, Kenji
    et al.
    Norberg, Daniel
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Quantum Chemistry. Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Physical and Analytical Chemistry. Kvantkemi.
    Nakazawa, Naoko
    Shiotani, Masaru
    Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry.
    Persson, Petter
    Department of Physical Chemistry. Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry. Avdelningen för kvantkemi.
    Lunell, Sten
    Department of Physical Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Quantum Chemistry. Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry. Avdelningen för kvantkemi.
    Direct ESR evidence for SH2 type reaction of methyl radical with methylsilane and methylgermane in a low temperature solid: A deuterium labeling study2005In: Chemical Physics Letters, Vol. 410, no 1-3, p. 1-5Article in journal (Refereed)
  • 3.
    Shiotani, Masaru
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry.
    Lund, Anders
    Linköpings universitet.
    Lunell, Sten
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Quantum Chemistry.
    Williams, Ffrancon
    Department of Chemistry, University of Tennessee.
    Structures of the hexafluorocyclopropane, octafluorocyclobutane, and decafluorocyclopentane radical anions probed by experimental and computational studies of anisotropic electron spin resonance (ESR) spectra2007In: Journal of Physical Chemistry A, ISSN 1089-5639, E-ISSN 1520-5215, Vol. 111, no 2, p. 321-338Article in journal (Refereed)
    Abstract [en]

    Anisotropic electron spin resonance (ESR) spectra are reported for the radical anions of hexafluorocyclopropane (c-C3F6-), octafluorocyclobutane (c-C4F8-), and decafluorocyclopentane (c-C5F10-) generated via gamma-irradiation in plastically crystalline tetramethylsilane (TMS) and rigid 2-methyltetrahydrofuran (MTHF) matrices. By combining the analysis of these experimental ESR spectra involving anisotropic hyperfine (hf) couplings with a series of quantum chemical computations, the geometrical and electronic structure of these unusual perfluorocycloalkane radical anions have been characterized more fully than in previous studies that considered only the isotropic couplings. Unrestricted Hartree-Fock (UHF) computations with the 6-311+G(d,p) basis set predict planar ring structures for all three radical anions, the ground electronic states being (2)A(2)" for c-C3F6- (D-3h symmetry), (2)A(2u) for c-C4F8- (D-4h), and (2)A(2)" for c-C5F10- (D-5h), in which the respective six, eight, and ten F-19-atoms are equivalent by symmetry. A successful test of the theoretical computation is indicated by the fact that the isotropic F-19 hf couplings computed by the B3LYP method with the 6-311+G(2df,p) basis set for the optimized geometries are in almost perfect agreement with the experimental values: viz., 19.8 mT (exp) vs 19.78 mT (calc) for c-C3F6-; 14.85 mT (exp) vs 14.84 mT (calc) for c-C4F8-; 11.6 mT (exp) vs 11.65 mT (calc) for c-C5F10-. Consequently, the same computation method has been applied to calculate the almost axially symmetric anisotropic F-19 hf couplings for the magnetically equivalent F-19 atoms: (-4.90 mT, -4.84 mT, 9.75 mT) for c-C3F6-, (-3.54 mT, -3.48 mT, 7.02 mT) for c-C4F8-, and (-2.62 mT, -2.56 mT, 5.18 mT) for c-C5F10-. ESR spectral simulations performed using the computed principal values of the hf couplings and the spatial orientations of the F-19 nuclei as input parameters reveal an excellent fit to the experimental anisotropic ESR spectra of c-C3F6-, c-C4F8-, and c-C5F10-, thereby providing a convincing proof of the highly symmetric D-nh structures that are predicted for these negative ions. Furthermore, using the computed F-19 principal values and their orientations, the effective F-19 anisotropic hf couplings along the molecular symmetry axes were evaluated for c-C3F6- and c-C4F8- and successfully correlated with the positions of the characteristic outermost features in both the experimental and calculated anisotropic spectra. In addition, the electronic excitation energies and oscillator strengths for the c-C3F6-, c-C4F8-, and c-C5F10- radical anions were computed for the first time using time-dependent density functional theory (TD-DFT) methods.

  • 4.
    Shiotani, Masaru
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry.
    Persson, Petter
    Physics, Department of Quantum Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Physical and Analytical Chemistry. Quantum Chemistry.
    Lunell, Sten
    Physics, Department of Quantum Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Physical and Analytical Chemistry. Quantum Chemistry.
    Lund, Anders
    Williams, Ffrancon
    Structures of Tetrafluorocyclopropene, Hexafluorocyclobutene, Octafluorocyclopentene and Related Perfluoroalkene Radical Anions Revealed by ESR Spectroscopic and Computational Studies2006In: Journal of Physical Chemistry A, Vol. 110, p. 6307-Article in journal (Refereed)
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