A tool to calculate the Heisenberg couplings in FeIII2+n-O)FeIII systems

Since FeIII represent a quasi spin-only state, magnetic interactions between these cations can be described by a Heisenberg-Hamiltonian. Using the angular overlap model (AOM), Weihe and Güdel [1] proposed in 1997 a semi-empirical formula for singly oxo-briged FeIII dimers. In 2001 Werner et al. [2] investigated singly and multiply oxo-briged FeIII dimers in a different span of core-ligand distances and coordination angles.

wxJFinder combines the research of [1] and [2] by assuming the AOM and taking into account the experimental data presented in these works, thus providing access to many different coordination geometries in oxo-brigded FeIII systems.

Features (wxJFinder 1.1):
  • calculation of Heisenberg coupling constants J (in '-2J' notation) for FeIII2+n-O)FeIII systems
  • code written in C++, usage of wxWidgets [3] to create a cross-platform GUI and OpenGL [4] to display full 3D views of the compound
  • import of stuctures in XMol's xyz format [5]
  • export of results as plain text, ISODOR [6], or POV-Ray files [7]
  • easy examination of the 3D structure of the compound by mouse

For more information, please feel free to contact wxJFinder@ac.rwth-aachen.de

[1] H. Weihe, H. U. Güdel, Journal of the American Chemical Society 1997, 119 (28), 6539 - 6543, DOI 10.1021/ja970320r.
[2] R. Werner, S. Ostrovsky, K. Griesar, W. Haase, Inorganica Chimica Acta 2001, 326 (1), 78 - 88, DOI 10.1016/S0020-1693(01)00604-1.
[3] J. Smart, et al., wxWidgets 2.9.3, http://wxwidgets.org/, 2012.
[4] OpenGL 4.2, Khronos Group, http://www.opengl.org/, Beaverton, Oregon, USA, 2011.
[5] XMol 1.3, Minnesota Supercomputer Center, Inc., Minneapolis, USA, 1993.
[6] H. Schilder, ISODOR, RWTH Aachen, Aachen, Deutschland, 2011.
[7] Persistence Of Vision Raytracer 3.6.2, Persistence of Vision Pty. Ltd., http://www.povray.org/, Williamstown, Victoria, Australia, 2009.