Ar. George et al., CATALYZED CYCLOTRIMERIZATION OF ACETYLENE - A COMPUTATIONAL STUDY, Journal of the Chemical Society. Faraday transactions, 91(21), 1995, pp. 3975-3981
Citations number
21
Categorie Soggetti
Chemistry Physical","Physics, Atomic, Molecular & Chemical
Ab initio local density functional computations of electronic structur
e are used to investigate the mechanism of the cyclotrimerisation of a
cetylene catalysed by extraframework ions of nickel in zeolite-Y. Crit
eria based on the optimisation of orbital overlap allow us to arrive a
t the most favourable orientation of the reactants for the reaction to
ensue. Key intermediates in the possible reaction pathway are identif
ied and detailed information is derived on the nature of the bonding b
etween acetylene and Ni2+ and the way it changes during the course of
the trimerisation.