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 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
StatePublished - Dec 1 1998

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Chemical shift
Cadmium
cadmium
Tensors
chemical equilibrium
solid solutions
Nuclear magnetic resonance
Single crystals
tensors
analogs
solid state
X rays
nuclear magnetic resonance
X ray crystallography
single crystals
Selenium
selenium
cells
Sulfur
crystallography

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Inorganic Chemistry

Cite this

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

In: Inorganic Chemistry, Vol. 37, No. 19, 01.12.1998, p. 4929-4933.

Research output: Contribution to journalArticle

Subramanian, Raju ; Govindaswamy, Nandakumar ; Santos, Rodolfo A. ; Koch, Stephen A. ; Harbison, Gerard. / 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. In: Inorganic Chemistry. 1998 ; Vol. 37, No. 19. pp. 4929-4933.
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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) {\AA}, b = 21.43(4) {\AA}, c = 16,72(3) {\AA}, V = 7881.3(4) {\AA}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 (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.",
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