Identification of Structure and Position of Cu(II) Ion in Aquomethylmelonatozinc(II) Host by Powder XRD, EPR, FT-IR and UV–Vis Spectroscopy

• Published in: Applied magnetic resonance Vol. 38; no. 1; pp. 25 - 37
• Main Authors: Boobalan, S., Sambasiva Rao, P.
• Format: Journal Article
• Language: English
• Published: Vienna Springer Vienna 01-03-2010; Springer Nature B.V
• Subjects: Atoms and Molecules in Strong Fields; Coefficients; Copper; Crystal lattices; Crystal structure; Electron paramagnetic resonance; Fourier transforms; Hyperfine structure; Laser Matter Interaction; Ligands; Magnetic fields; Mathematical analysis; NMR; Nuclear magnetic resonance; Organic Chemistry; Orthogonality; Parameters; Physical Chemistry; Physics; Physics and Astronomy; Single crystals; Solid State Physics; Spectroscopy/Spectrometry; Spectrum analysis; Symmetry; X ray powder diffraction; Spin Hamiltonian Parameter; Electron Paramagnetic Resonance; Crystal Rotation; Paramagnetic Impurity; Electron Paramagnetic Resonance Spectrum
• ISSN: 0937-9347; 1613-7507
• DOI: 10.1007/s00723-009-0109-0

Single-crystal electron paramagnetic resonance studies of Cu(II)-doped aquomethylmelonatozinc(II) are carried out at 300 K. Angular variation of copper hyperfine lines in the three orthogonal planes shows the presence of a single site in substitutional position, with spin Hamiltonian parameters:
g
11
 = 2.076,
g
22
 = 2.100,
g
33
 = 2.379;
A
11
 = 2.40 mT,
A
22
 = 3.22 mT and
A
33
 = 13.47 mT. The low value for the hyperfine structure parameter value for
A
33
has been explained by taking into account a considerable admixture between
ground state and
excited state, with admixture coefficients being
a
 = 0.291,
b
 = 0.951,
c
 = 0.054,
d
 = 0.031 and
e
 = −0.031, where coefficients
a
and
b
correspond to coefficients for
and
respectively. Few other calculated parameters such as
κ
 = 0.35,
P
 = 303 × 10
−4
 cm
−1
;
α
 = 0.88 and
α
′ = 0.47 indicate considerable covalency. Powder X-ray diffraction, Fourier transform infrared and ultraviolet-visible data confirm the structure of host complex and presence of the dopant.