USE OF THE EXPERIMENTAL ELECTROSTATIC POTENTIAL TO PREDICT THE COMPLEXATION OF METALLIC ATOMS - THE CASE OF BIPYRIMIDINE LIGANDS

The electron density distribution of 2,2'-dimethyl-6,6'-diphenyl-4,4'-bipyrimidine was determined from high-resolution low-temperature X-ray diffraction data. The electron density multipolar parameters were used to calculate the electrostatic potential around a molecule removed from the crystal lattice. As expected, electronegative regions were found at the vicinity of nitrogen atoms which are expected to participate in a metal complexation. It is confirmed by mapping out the electrostatic potential of the molecule in its model s-cis conformation.