A. Kovács, D. Nemcsok, G. Pokol, K. Mészáros Szécsényi, V. M. Leovac, Ž. K. Jaćimović, I. R. Evans, J. A. K. Howard, Z. D. Tomić, G. Giester

Structural, spectroscopic and computational studies of the HgL₂Cl₂ complex (L=3,5-dimethyl-1-thiocarboxamide pyrazole) and the crystal structure of L

New Journal of Chemistry, 29 (2005) 833-840

In the present paper we report the synthesis as well as the structural and vibrational characterisation of the HgL₂Cl₂ complex (L = 3,5-dimethyl-1-thiocarboxamide). The crystal and molecular structures of both L and the HgL₂Cl₂ complex were determined by single-crystal X-ray diffraction. The coordination propensity of L to HgCl₂ was explored by quantum chemical calculations. We found the preference of the monodentate coordination of L to HgCl₂ through the sulphur atom (instead of the “pyridine” nitrogen) in agreement with Pearson’s acid-base character of the atoms involved and the steric effects. The vibrational properties of HgL₂Cl₂ were evaluated by a joint FT-IR and quantum chemical analysis. In addition, the thermal decomposition of the complex and ligand is reported.

Molecular structure and intramolecular hydrogen bonding in HgL₂Cl₂ in the crystal.