Journal
JOURNAL OF SOLID STATE CHEMISTRY
Volume 184, Issue 2, Pages 379-386Publisher
ACADEMIC PRESS INC ELSEVIER SCIENCE
DOI: 10.1016/j.jssc.2010.12.012
Keywords
Coordination polymer; Copper(II); Mercury(II); Thiocyanate; Luminescence; DFT
Funding
- Council of the University of Tabriz, Iran
- University of Cologne, Germany
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The synthesis of the monoclinic polymorph of (Cu[Hg(SCN)(4)]}(n) is reported. The compound, as determined by X-ray diffraction of a twinned crystal, consists of mercury and copper atoms linked by mu(1.3)-SCN bridges. The crystal packing shows a highly porous infinite 3D structure. Diagnostic resonances for the SCN- ligand and metal-ligand bonds in the IR, far-IR and Raman spectra are assigned and discussed. The electronic band structure along with density of states (DOS) calculated by the DFT method indicates that the compound is an indirect band gap semiconductor. The DFT calculations show that the observed luminescence of the compound arises mainly from an excited LLCT state with small MLCT contributions (from the copper to unoccupied pi* orbital of the thiocyanate groups). The X-band EPR spectrum of the powdered sample at room temperature reveals an axial signal with anisotropic g factors consistent with the unpaired electron of Cu(II) ion in the d(x2-y2) orbital. (C) 2010 Elsevier Inc. All rights reserved.
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