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Control parameters for intramolecular C-H activation

by Verena Herz (30.06.2009)

Ball and stick model of 1 (Ni: red, P: violet, C: silver, H: white)[Bildunterschrift / Subline]: Figure 1.
[Bildunterschrift / Subline]: Figure 2.
Contour map of the L(r) in the NiC(alpha)C(beta)-plane of 1 (positive values are marked by red, negative values by blue dashed lines, respectively, and L(r) = ±2,4,8•10neÅ-5 with n=0,±1,±2,+3, extra values by 1200 and 1500 eÅ-5)[Bildunterschrift / Subline]: Figure 3.


[1] R. W. F. Bader, Atoms in molecules - A quantum theory, Oxford University Press,1994.

[2] W. Scherer, G. S. McGrady Angew. Chem., Int. Ed. 2004, 43, 1782.

[3] Scherer et al. New J. Chem. 2006, 30, 309.

Verena Herz
* 1982

  • 2001-2007
  • Study of Physics, University of Augsburg, diploma thesis: On the nature of C-H-activation in late transition metal complexes
  • fall 2007
  • research associate, synthesis of benchmark spin-crossover compounds via microwave reaction, University of New Brunswick, Canada
  • since 2008
  • Ph. D. in Physics, University of Augsburg, Supervisor Prof. Dr. W. Scherer

  • Relativistic Effects on the Topology of the Electron Density: G. Eickerling, R. Mastalerz, V. Herz Chem. Theory Comput. 3, 2182-2197 (2007)
  • The Electronic Structure of the Tris(etylene) Complexes M(C2H4)3 (M = Ni, Pd, and Pt): A Combined Experimental and Theoretical Study: N. Hebben, H.-J. Himmel, G. Eickerling, C. Herrmann, M. Reiher, V. Herz et al. Chem. Eur. J. 13, 10078-10087 (2007)
  • Homoleptic Silver(I)-Acetylene Complexes: A. Reisinger, N. Trapp, I. Krossing, S. Altmannshofer, V. Herz, M. Presnitz, W. Scherer Angew. Chem. Int. Ed. 46, 8295-8298 (2007); Angew. Chem. 119, 8445-8449 (2007)
  • Reply : Silver Acetylene Complexes (2): D. Himmel, N. Trapp, I. Krossing, S. Altmannshofer, V. Herz, G. Eickerling, W. Scherer Angew. Chem. Int. Ed. 47, 7798-7801 (2008); Angew. Chem. 120, 7914-7917 (2008)
  • On the Nature of the Bonding in Metal-Silane σ-Complexes: G. S. McGrady, P. Sirsch, N. P. Chatterton, A. Ostermann, C. Gatti, S. Altmannshofer, V. Herz, G. Eickerling, W. Scherer, Inorg. Chem. 48, 1588–1598 (2009)