Bond Energy of Metal-diarene Complexes with Cr, Mo or W, and Polycyclic Aromatic Hydrocarbons

The bond energy for some metal-diarene complexes has been calculated using DFT methods. The metal can be Cr, Mo or W and the arenes can be Polycyclic Aromatic Hydrocarbons (PAHs) or heterocyclic arenes with heteroatoms (pyridine, phosphobenzene or arsenobenzene). The results compare well with the few known data, and gives reference bond energies for the other compounds. The bond energy for these compounds changes remarkably depending on the site where the metal is bonded, the number of fused cycles and the geometry of the PAH. The result proves also that the dispersion forces play a fundamental role in bonding. The differences in the bond energies are explained through the molecular orbitals involved in bonding.