I. Alkorta, M. M. Montero‐Campillo, J. Elguero
Sep 18, 2018
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0
Influential Citations
5
Citations
Journal
Dalton transactions
Abstract
Accurate ab initio calculations reveal that oxyacid beryllium salts yield rather stable complexes with dihydrogen. The binding energies range between -40 and -60 kJ mol-1 for 1 : 1 complexes, remarkably larger than others previously reported for neutral H2 complexes. The second H2 molecule in 1 : 2 complexes is again strongly bound (between -18 and -20 kJ mol-1). The incoming H2 molecules in 1 : n complexes (n = 3-6) are more weakly bound, confirming the preference of Be for tetracoordinated arrangements.