Structural, spectroscopic and computational studies of the HgL 2Cl2 complex (L = 3,5-dimethyl-1-thiocarboxamide pyrazole) and the crystal structure of L

Attila Kovács, Dénes Nemcsok, György Pokol, Katalin Mészáros Szécsényi, Vukadin M. Leovac, Zeljko K. Jaćimović, Ivana Radosavljević Evans, Judith A.K. Howard, Zoran D. Tomić, Gerald Giester

Research output: Article

25 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)833-840
Number of pages8
JournalNew Journal of Chemistry
Volume29
Issue number6
DOIs
Publication statusPublished - jún. 2005

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)
  • Materials Chemistry

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    Kovács, A., Nemcsok, D., Pokol, G., Szécsényi, K. M., Leovac, V. M., Jaćimović, Z. K., Evans, I. R., Howard, J. A. K., Tomić, Z. D., & Giester, G. (2005). Structural, spectroscopic and computational studies of the HgL 2Cl2 complex (L = 3,5-dimethyl-1-thiocarboxamide pyrazole) and the crystal structure of L. New Journal of Chemistry, 29(6), 833-840. https://doi.org/10.1039/b416816j