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

Kovacs, A.; Nemcsok, D.; Pokol, G.; Szecsenyi, K.M.; Leovac, V.M.; Jacimovic, Z.K.; Evans, I.R.; Howard, J.A.K.; Tomic, Z.D.; Giester, G.

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.

Citation

Kovacs, A., Nemcsok, D., Pokol, G., Szecsenyi, K., Leovac, V., Jacimovic, Z., …Giester, G. (2005). 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(6), 833-840

• Journal Article Type: Article
• Publication Date: 2005
• Journal: New Journal of Chemistry
• Print ISSN: 1144-0546
• Publisher: Royal Society of Chemistry
• Peer Reviewed: Peer Reviewed
• Volume: 29
• Issue: 6
• Pages: 833-840
• Public URL: https://durham-repository.worktribe.com/output/1569993