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Single-Crystal, Solid-State, and Solution (113)Cd and (77)Se NMR and X-ray Single-Crystal Study of a
Raju Subramanian1, Nandakumar Govindaswamy, Rodolfo A. Santos
1Department of Chemistry, State University of New York at Stony Brook, New York 11794-3400, and Department of Chemistry, University of Nebraska, Lincoln, Nebraska 68588-0304.
Abstract:
[Cd(Se-2,4,6-i-Pr(3)-C(6)H(2))(2)(bpy)] (1) has been characterized by X-ray crystallography and studied by solution and solid-state (113)Cd and (77)Se NMR to serve as an analog for biologically occurring [M(S-Cys)(2)(His)(2)] centers. The unit cell parameters for 1 are as follows: a = 21.99(2) Å, b = 21.43(4) Å, c = 16.72(3) Å, V = 7881.3(4) Å(3), Z = 8, orthorhombic space group, Pccn. Two chemically inequivalent cadmiums and seleniums are found per unit cell. The principal values of the cadmium chemical shift tensors are (delta(11) = 752 ppm, delta(22) = 570 ppm, delta(33) = 93 ppm) and (delta(11)= 733 ppm, delta(22) = 547 ppm, delta(33) = 100 ppm) with respect to 0.1 M aq. Cd(ClO(4))(2). Those for selenium are (delta(11) = -950 ppm, delta(22) = -1040 ppm, delta(33) = -1599 ppm) and (delta(11) = -933 ppm, delta(22) = -1069 ppm, delta(33) = -1586 ppm) with respect to solid (NH(4))(2)SeO(4). The orientation of the cadmium chemical shift tensor is similar to that of the previously published sulfur analog.
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