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

✍ Scribed by Corinne Lacaze-Dufaure; Tzonka Mineva; Nino Russo

• Publisher: John Wiley and Sons
• Year: 2001
• Tongue: English
• Weight: 138 KB
• Volume: 22
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.1109

✦ Synopsis

Abstract

The reactivity of Mo and Mo~2~ 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 C~2~H~4~ and C~3~H~6~, and binds weakly with NH~3~. The dimer Mo~2~ gives a stable complexes with ammonia, ethene, and propene. For the Mo~2~NH~3~ complex, all the employed levels of theory give binding energies in good agreement with the experimental value, while in the case of the MoC~2~H~4~ system, the use of model core potentials coupled with gradient‐corrected exchange‐correlation functionals overestimates the binding energies. For MoC~3~H~6~, Mo~2~C~2~H~4~, and Mo~2~C~3~H~6~ 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