Determination of magnetic and structural properties in solids containing antiferromagnetically coupled metal centers using NMR methods. Magneto-structural correlations in anhydrous copper(II) n-butyrate

Journal Article · Wed Oct 19 00:00:00 EDT 1988 · Inorg. Chem.; (United States)

DOI:https://doi.org/10.1021/ic00294a007· OSTI ID:6047050

Campbell, G C; Haw, J F

A new approach to the investigation of magneto-structural correlations in solids containing antiferromagnetically coupled transition-metal centers is described that illustrates the potential of NMR spectroscopy in such work. The results of a variable-temperature (VT) /sup 13/C cross-polarization magic-angle-spinning (CP/MAS) NMR investigation of anhydrous copper(II) n-butyrate, (Cu(C/sub 3/H/sub 7/COO)/sub 2/)/sub 2/ are reported. Isotropic shifts are found to be primarily contact in origin, and a statistical analysis of their temperature dependence allows the calculation of singlet-triplet energy level separations (-2J), diamagnetic shifts (delta/sub dia/), and electron-nucleus hyperfine coupling constants (A), which are shown to give insight into the mechanisms of electron delocalization along the superexchange pathway. Signal multiplicity can be related to compound structure, which was determined by using x-ray crystallography. The title compound is triclinic and has a space group of P/anti 1/ with a = 9.035 (2) /angstrom/, b = 5.192 (2) /angstrom/, c = 11.695 (3) /angstrom/, ..cap alpha.. = 85.88 (2)/degrees/, ..gamma.. = 109.32 (2)/degrees/, Z = 1, and V = 515.2 (3) /angstrom//sup 3/; the final weighted R value for 2169 reflections was 0.048. 21 references, 4 figures, 4 tables.

• Research Organization: Texas A and M Univ., College Station (USA)
• OSTI ID: 6047050
• Journal Information: Inorg. Chem.; (United States), Vol. 27:21
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
CARBOXYLIC ACID SALTS
MOLECULAR STRUCTURE
COPPER COMPOUNDS
CARBON 13
EXPERIMENTAL DATA
NUCLEAR MAGNETIC RESONANCE
CARBON ISOTOPES
DATA
EVEN-ODD NUCLEI
INFORMATION
ISOTOPES
LIGHT NUCLEI
MAGNETIC RESONANCE
NUCLEI
NUMERICAL DATA
RESONANCE
STABLE ISOTOPES
TRANSITION ELEMENT COMPOUNDS
400201* - Chemical & Physicochemical Properties
400202 - Isotope Effects
Isotope Exchange
& Isotope Separation