Structural, spectroscopic and computational studies of the HgL 2Cl2 complex (L = 3,5-dimethyl-1-thiocarboxamide pyrazole) and the crystal structure of L
- Author(s)
- Attila Kovács, Denes S. Nemcsok, György Pokol, K. Meszaros Szecsenyi, Vukadin M. Leovac, Zeljko K. Jacimovic, Ivana Radosavljevic Evans, Judith A. K. Howard, Zoran D. Tomic, Gerald Giester
- Abstract
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 sulfur atom (instead of the "pyridine" nitrogen) to be 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. ΠThe Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2005.
- Organisation(s)
- Department of Mineralogy and Crystallography
- External organisation(s)
- Budapest University of Technology and Economics, University of Novi Sad (UNS), University of Montenegro, Durham University, University of Belgrade
- Journal
- New Journal of Chemistry
- Volume
- 29
- Pages
- 833-840
- No. of pages
- 8
- ISSN
- 1144-0546
- Publication date
- 2005
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 105113 Crystallography, 1030 Physics, Astronomy
- Portal url
- https://ucrisportal.univie.ac.at/en/publications/e00ae613-f365-490d-824d-1ab7a7c43510