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

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