On the structure of tetralead(II) complexes with OH bridges

摘要

Using Hartree-Fock, B3LYP and MP2 treatments, the optimal geometries and corresponding electronic structures of tetrahedral [Pb-4(mu(3)-OH)(n)](q) and [Pb4O(mu(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 [Pb4O(mu(3)-OH)(4)](2+) is shifted to the apical position in [Pb4O(mu(3)- OH)(3)](3+) whereas the [Pb-4(mu(3)-OH)(2)](6+) and [Pb4O(mu(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.