Interaction of molecules with molybdenum disulphide catalysts: An experimental and molecular graphics study. Isoprene

The interaction of isoprene with molybdenum disulphide has been studied by computer-assisted modelling of the binding of the molecule at active sites. Possible structures of intermediate-active-site complexes were evaluated by the method of molecular mechanics. For isoprene hydrogenation the preferred catalytic sites, according to energy minimisation calculations, proved to be corner molybdenum atoms having threefold unsaturation. This conclusion agrees with deductions from experimental studies of isoprene hydrogenation. The modelling studies are valuable for revealing the steric relationships between active sites and substrate molecules, for calculating the most likely structures, and for revealing non-bonded interactions.