Abstract
Most discussions have described the AuH3 molecule as a T-shaped complex. A recent study showed that a nonclassical Au(η2-H2)H complex was more stable than the classical AuH3 “aurane” complex by roughly 30 kcal/mol. The present study shows that the nonclassical isomer is only loosely bound (ΔEdis = 13.44 kcal/mol) vs AuH and dihydrogen, and that the dimerization of AuH3 units to a Au2H6 “diaurane” molecule is exothermic by roughly 20 kcal/mol. Additional data is provided which may prove useful for matrix-isolation experiments.
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