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Thermodynamic hydricity (HDA MeCN ) determined as Gibbs free energy (ΔG°[H] - ) of the H - detachment reaction in acetonitrile (MeCN) was assessed for 144 small borane clusters (up to 5 boron atoms), polyhedral closo -boranes dianions [B n H n ] 2- , and their lithium salts Li 2 [B n H n ] (n = 5-17) by DFT method [M06/6-311++G(d,p)] taking into account non-specific solvent effect (SMD model). Thermodynamic hydricity values of diborane B 2 H 6 (HDA MeCN = 82.1 kcal/mol) and its dianion [B 2 H 6 ] 2- (HDA MeCN = 40.9 kcal/mol for Li 2 [B 2 H 6 ]) can be selected as border points for the range of borane clusters' reactivity. Borane clusters with HDA MeCN below 41 kcal/mol are strong hydride donors capable of reducing CO 2 (HDA MeCN = 44 kcal/mol for HCO 2  - ), whereas those with HDA MeCN over 82 kcal/mol, predominately neutral boranes, are weak hydride donors and less prone to hydride transfer than to proton transfer (e.g., B 2 H 6 , B 4 H 10 , B 5 H 11 , etc.). The HDA MeCN values of closo -boranes are found to directly depend on the coordination number of the boron atom from which hydride detachment and stabilization of quasi-borinium cation takes place. In general, the larger the coordination number (CN) of a boron atom, the lower the value of HDA MeCN .

Thermodynamic Hydricity of Small Borane Clusters and Polyhedral closo-Boranes