S. Sommerer, Barry L. Westcott, T. Cundari
Jul 1, 1993
Citations
0
Influential Citations
12
Citations
Journal
Inorganica Chimica Acta
Abstract
An X-ray structural analysis of tetraaqua[2,6-diacetylpyridi- nebis(semicarbazone)]-gadolinium(III)trinitrate, GdC 11 H 21− N 10 O 15 , FW = 690.59 g/mol, P 2 1 / n , a = 10.021(7), b = 22.944(3), c = 10.185(2) A, β = 96.91(4)°, V = 2325(2) A 3 , Z = 4, D x = 1.973 g/cm 3 , Mo Kα radiation (λ = 0.71073 A), μ = 29.2 cm −1 , F (000) = 1364, and R = 0.036 for 3875 reflections, revealed at Gd(III) cation in a nine-coordinate environment displaying pseudo-tricapped trigonal prismatic geometry. The coordination sphere consists of 3N and 60. Four of the oxygen donors are coordinated water molecules. A relativistic extended Huckel (REX) calculation at the experimental geometry indicates that the 4f electrons mix only slightly with the ligand orbitals. A calculation of the bond overlap population (BOP) reinforces the highly ionic nature of the Gdligand bonds in the complex.