This is the electrostatic potential of a new, never before synthesized
'triple decker' organometallic 'sandwich compound', superimposed on its
electron density.  The synthesis and structure of the compound was just
recently published in Angew. Chem. Int. Ed. 2002, 41, No. 9.

I calculated the electron density and molecular electrostatic potential
using my normal set of Quantum Chemical software tools.  I generated the
electron density isosurface with my marching cubes code.  I used POV-Ray 3.5
for rendering with a mesh2 structure for the isosurface.   The superposition
of the electrostatic potential was done with a texture per vertex
specification in the mesh2 structure.  The textures were colors that
corresponded to the value of the electrostatic potential at each point on
the electron density surface.  Blue is negative (-0.2 units) and red is
positive (0.2 units).  The other colors ranged between blue and red in
value.  There are 256 colors used.

The spheres and rods viewable through the slightly transparent isosurface
are the atoms and bonds framework of the molecule.

Turned out rather nice.

Novel Triple Decker Organometallic Sandwich Compound - Potential on Density

Jim

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