On the Structure of Tetralead(II) Complexes with OH Bridges
Using Hartree-Fock, B3LYP and MP2 treatments, the optimal geometries and corresponding electronic structures of tetrahedral [Pb 4 (μ 3 -OH ) n ] q and [Pb 4 O(μ 3 -OH) n ] q -2 complex cations with total charges q = 8 - n , n = 2, 3, 4, are investigated. After OH - removal, the central oxygen atom in [Pb 4 O(μ 3 -OH) 4 ] 2+ is shifted to the apical position in [Pb 4 O(μ 3 -OH) 3 ] 3+ whereas the [Pb 4 (μ 3 -OH) 2 ] 6+ and [Pb 4 O(μ 3 -OH) 2 ] 4+ complex cations are unstable. Direct Pb-Pb and O-O interactions are weakly antibonding in all the systems under study. The clusters are held together exclusively by relatively weak Pb-O bonds. A higher stability of the complex cations with a larger number of OH - bridges may be confirmed.