Uhf Calculations of the g Tensor in Metal-Carbonyles Radicals

  • André Grand
  • Paul J. Krusic
  • Robert Subra
Part of the NATO ASI Series book 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.

Copyright information

© Plenum Press, New York 1991

Authors and Affiliations

  • André Grand
    • 1
  • Paul J. Krusic
    • 2
  • Robert Subra
    • 3
  1. 1.Laboratoires de ChimieGrenobleFrance
  2. 2.Central Research and Development DepartmentE. I. Du Pont de NemoursWilmingtonUSA
  3. 3.LEDSS - UniversitéGrenobleFrance

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