On the interaction of Mo and Mo2 with NH3, C2H4, and C3H6

The reactivity of Mo and Mo₂ with ammonia, ethene, and propene molecules has been investigated by using Density Functional Theory. Different gradient‐corrected and hybrid exchange‐correlation functionals have been employed. Coordination modes, binding energies, geometrical structures, vibrational frequencies have been computed and compared with the available experimental counterparts. The results obtained show that the molybdenum atom is able to react with C₂H₄ and C₃H₆, and binds weakly with NH₃. The dimer Mo₂ gives a stable complexes with ammonia, ethene, and propene. For the Mo₂NH₃ complex, all the employed levels of theory give binding energies in good agreement with the experimental value, while in the case of the MoC₂H₄ system, the use of model core potentials coupled with gradient‐corrected exchange‐correlation functionals overestimates the binding energies. For MoC₃H₆, Mo₂C₂H₄, and Mo₂C₃H₆ we predict a binding energy of 14–15, 20–24, and 18–20 kcal/mol, respectively. © 2001 John Wiley & Sons, Inc. J Comput Chem 22: 1557–1564, 2001