A density functional theory study of the preparation and decomposition of the complex [(AuPH3)6(N2)]2+

Two variants of density functional theory were used to study the preparation and decomposition of the complex [(AuPH 3 ) 6 (N 2 )] 2 + . The synthesis of this complex from the dimer of the Nesmeyanov cation [(AuPH 3 ) 6 O 2 ] 2 + and hydrazine was found to be accompanied by a 31.85 kcal/mol energy gain. The complex is thermodynamically unstable with respect to its decomposition to the cluster [(AuPH 3 ) 6 ] 2 + and nitrogen. A suggestion of a high activation barrier responsible for complex stability was made.