Single-Crystal, Solid-State, and Solution 113Cd and 77Se NMR and X-ray Single-Crystal Study of a [Cd(SeR)2(N-donor)2] Complex

Raju Subramanian, Nandakumar Govindaswamy, Rodolfo A. Santos, Stephen A. Koch, Gerard S. Harbison

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Abstract

[Cd(Se-2,4,6-i-Pr3C6H2)2(bpy)] (1) has been characterized by X-ray crystallography and studied by solution and solid-state 113Cd and 77Se NMR to serve as an analog for biologically occurring [M(S-Cys)2His)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) Å3, 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 (δ11 = 752 ppm, δ22 = 570 ppm, δ33 = 93 ppm) and (δ11= 733 ppm, δ22 = 547 ppm, δ33 = 100 ppm) with respect to 0.1 M aq. Cd(ClO4)2. Those for selenium are (δ11 = -950 ppm, δ22 = -1040 ppm, δ331599 ppm) and (δ11 = -933 ppm, δ22 = -1069 ppm, δ33 = -1586 ppm) with respect to solid (NH4SeO4. The orientation of the cadmium chemical shift tensor is similar to that of the previously published sulfur analog.

Original languageEnglish (US)
Pages (from-to)4929-4933
Number of pages5
JournalInorganic Chemistry
Volume37
Issue number19
Publication statusPublished - Dec 1 1998

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ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Inorganic Chemistry

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