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Theoretical study of AlH(2+)n (n=1-7) dications

Authors:	Rasul Golam Prakash G K Surya Olah George A

Institution:	(1) Loker Hydrocarbon Research Institute and Department of Chemistry, University of Southern California, University Park, Los Angeles, CA 90089-1661, USA

Abstract:	The structures and stability of ${\text{AlH}}^{{2 + }}_{n} {\left( {n = 1 - 7} \right)}$ 1–7 dications were calculated at the ab initio MP2/aug-cc-pVTZ level of theory. The dications AlH²⁺ 1 and ${\text{AlH}}^{{2 + }}_{2}$ 2 were characterized to be unstable thermodynamically. However, these and the stable dications, ${\text{AlH}}^{{2 + }}_{n} {\left( {n = 3 - 7} \right)}$ 3–7 have considerable kinetic barriers for deprotonation. Each of the structures 3–7 contains one or more two-electron three-center (2e–3c) bonds. Aluminum atoms of these dications carry most of the positive charges, as indicated by NBO charge calculations.Dedicated to Professor Dr. Paul von Ragué Schleyer on the occasion of his 75th birthday

Keywords:	ab initio calculations Alane dications Main group hydrido dications
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