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Helionitronium trication (NO2He3+) and helionitrosonium trication (HeNO3+)
G A Olah1, G K Prakash, G Rasul
1Loker Hydrocarbon Research Institute and Department of Chemistry, University of Southern California, University Park, Los Angeles, CA 90089-1661, USA.
Abstract:
The structures and stabilities of helionitronium trication NO2He3+ and helionitrosonium trication HeNO3+ were calculated at the ab initio MP2/6-31G** level. The Cs symmetry structure was found to be a minimum for the NO2He3+ trication, which is isoelectronic and isostructural with the previously studied NO2H2+. Dissociation of the Cs symmetry structure into NO+ and OHe2+ is thermodynamically preferred by 183.1 kcal/mol (1 cal = 4.18 J), although a kinetic barrier of 12.4 kcal/mol has to be overcome. The Cinfinityv symmetry structure was also found to be a minimum for the HeNO3+ trication.