Inorganic Chemistry, Vol.36, No.9, 1745-1748, 1997
Preparation and Characterization of a Diamagnetic and Dinuclear Titanium(III) Formamidinate Complex - Evidence for the Existence of a Ti-Ti Bond
The new diamagnetic Ti(III) complex (CyNC(H)NCy)(4)Ti2Cl2 . 2THF (1) containing a short Ti-Ti distance was prepared and crystallographically characterized. Ab initio unrestricted Hartree-Fock calculations suggested the presence of a Ti-Ti bonding interaction. Crystal data for 1 are as follows : C60H108N8Ti2Cl2O2, FW 1140.27, monoclinic Pn, a = 10.4688(9) Angstrom, b = 14.4579(9) Angstrom, c = 21.421(1) Angstrom, beta = 100.227(9)degrees, V = 3190.6(7) Angstrom(3), Z = 2, D-calc = 1.187 g/cm(3), F-000 = 1236, mu = 3.75 cm(-1), T = -158 degrees C, R = 0.074, R-w = 0.075, GOF = 3.64 for 540 parameters and 4630 reflections out of 5771 unique reflections observed.
Keywords:METAL-METAL BOND;X-RAY STRUCTURE;M = TI;CRYSTAL-STRUCTURE;MAGNETIC-PROPERTIES;MOLECULAR-STRUCTURE;REVERSIBLE CLEAVAGE;TRANSITION;TITANOCENE;DINITROGEN