Zum Protonenaustausch im NH3 � HCl-Gasphasen-Komplex

Abstract

Proton Exchange in the NH3 · HCl Gas Phase Complex The cyclic proton exchange in NH3 · HCl is studied by quantum chemical ab initio calculations in order to characterize the chemical flexibility of the NH3 · HCl gas phase system, and to present a model for studying electrophilic substitution reactions. In contrast to the hydrogen bonded molecular complex, the cyclic structure II (C2v) is found to be highly ionic. It represents the transition structure of the proton exchange within the isolated complex. The potential barrier (ΔEpot = EII – EI) of the reaction can only sufficiently be described when including correlation energy. The C3v cage III is also ionic and similar in energy in comparison with the transition structure II.