| Abstract
| - Theparent hexa-, hepta-, and octacoordinate alonium ionsAlH6+ (4),AlH72+ (7), andAlH83+ (10), respectively, werefound as stable minima by ab initiocalculations.
- Structures and energies of the parent hexa-, hepta-, andoctacoordinate alonium ions AlH6+,AlH72+, andAlH83+,respectively, were calculated at the ab initio MP2/6-31G** andQCISD(T)/6-311G** levels. TheC2vsymmetrical4, C3vsymmetrical 7, and Tdsymmetrical 10 were found to be the energy-minimumstructures of AlH6+,AlH72+,and AlH83+, respectively. The relatedstructures of AlH4+ (6),AlH52+ (9), andAlH63+ (11) were alsocalculatedat the ab initio MP2/6-31G** level. Formation ofAlH6+ by protonation of AlH5 wasfound to be stronglyexothermic by 181.0 kcal/mol. The protonation of AlH3to AlH4+ (6) is also highlyexothermic by 176.4 kcal/mol.
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