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The Application of Charge Density Research to Chemistry and Drug Design pp 360Cite as

Uhf Calculations of the g Tensor in Metal-Carbonyles Radicals

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Part of the book series: NATO ASI Series ((NSSB,volume 250))

Abstract

An experimental and theoretical study of the transient Fe(CO)⋅/4 radical is presented. This radical, isoelectronic with Co(CO)4, is obtained for the first time in solution, by y-irradiation of dilute Fe(CO)5 at 77 K. The general features of its ESR spectrum are similar to those of Co(CO)4, i.e., a nearly axial g tensor (g∥ = 2.0039, g⊥ = 2.0707), but it was impossible to get further information on 13C couplings. On the basis of the experimental results for Co(CO)4, we present a theoretical study by both Extended Huckel and Xα-methods for Fe(CO)⋅/4 in trigonal pyramidal geometry.

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Author information

Authors and Affiliations

  1. Laboratoires de Chimie, D.R.F., CENG, 38041, Grenoble, France

    André Grand

  2. Central Research and Development Department, E. I. Du Pont de Nemours, Wilmington, DE, 19898, USA

    Paul J. Krusic

  3. LEDSS - Université, J. Fourier, 53X, 38041, Grenoble, France

    Robert Subra

Authors
  1. André Grand
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  2. Paul J. Krusic
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  3. Robert Subra
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Editor information

Editors and Affiliations

  1. Department of Crystallography, University of Pittsburgh, Pittsburgh, USA, Pennsylvania

    George A. Jeffrey (Co-Directors) (Co-Directors)

  2. Departament de Cristallografia, Universitat Autonoma de Barcelona, Bellaterra, Spain, Barcelona

    Juan F. Piniella

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© 1991 Plenum Press, New York

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Grand, A., Krusic, P.J., Subra, R. (1991). Uhf Calculations of the g Tensor in Metal-Carbonyles Radicals. In: Jeffrey, G.A., Piniella, J.F. (eds) The Application of Charge Density Research to Chemistry and Drug Design. NATO ASI Series, vol 250. Springer, Boston, MA. https://doi.org/10.1007/978-1-4615-3700-7_23

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  • DOI: https://doi.org/10.1007/978-1-4615-3700-7_23

  • Publisher Name: Springer, Boston, MA

  • Print ISBN: 978-0-306-43880-6

  • Online ISBN: 978-1-4615-3700-7

  • eBook Packages: Springer Book Archive

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