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One-electron oxidized zirconium chloride clusters were obtained from solid state precursors Rb5Zr6Cl18B and K3Zr6Cl15Be by dissolution in CH3CN in the presence of Et4NCl and isolated as the salts (Et4N)4Zr6Cl18B2 CH3CN and (Et4N)5Zr6Cl18Be3 CH3CN. (Et4N)4Zr6Cl18B2 CH3CN crystallizes in the space group P1 (#2) with a = 12.329(5) , b = 12.657(6) , c = 13.136(8) , = 118.28(4), = 93.45(4), = 105.54(3), V = 1696(2) 3, and Z = 1. (Et4N)5Zr6Cl18Be3 CH3CN was refined in the space group C2/c (#15) with a = 24.166(11) , b = 13.265(6) , c = 25.86(2) , = 104.21(4), V = 8037(7) 3, and Z = 4; the space group reflects the pseudo-symmetry of the crystal, the true symmetry of the structure is lower. The removal of one electron from the Zr-Zr bonding HOMO of both clusters results in cluster expansion of similar magnitude in both compounds. Moisture from the added Et4NCl is the likely oxidant, but the possibility that acetonitrile may be reduced by [(Zr6Be)Cl18]6- is not ruled out. Johann Ambrosius Barth 1996.
Zeitschrift fr anorganische und allgemeine Chemie
author list (cited authors)
Tian, Y., & Hughbanks, T.