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, G. Pokol, Katalin Mészáros Szécsényi, Vukadin M. Leovac, Zeljko K. Jaćimović, Ivana Radosavljević Evans, Judith A K Howard, Zoran D. Tomić, Gerald Giester

Research output: Contribution to journalArticle

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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 - Jun 2005

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Mercuric Chloride
Crystal structure
Atoms
Sulfur
Pyridine
Molecular structure
Pyrolysis
Nitrogen
Ligands
Single crystals
X ray diffraction
Acids
Chemical analysis
pyrazole
pyridine

ASJC Scopus subject areas

  • Chemistry(all)

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Structural, spectroscopic and computational studies of the HgL 2Cl2 complex (L = 3,5-dimethyl-1-thiocarboxamide pyrazole) and the crystal structure of L. / Kovács, Attila; Nemcsok, Dénes; Pokol, G.; Szécsényi, Katalin Mészáros; Leovac, Vukadin M.; Jaćimović, Zeljko K.; Evans, Ivana Radosavljević; Howard, Judith A K; Tomić, Zoran D.; Giester, Gerald.

In: New Journal of Chemistry, Vol. 29, No. 6, 06.2005, p. 833-840.

Research output: Contribution to journalArticle

Kovács, A, Nemcsok, D, Pokol, G, Szécsényi, KM, Leovac, VM, Jaćimović, ZK, Evans, IR, Howard, JAK, Tomić, ZD & 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, vol. 29, no. 6, pp. 833-840. https://doi.org/10.1039/b416816j
Kovács, Attila ; Nemcsok, Dénes ; Pokol, G. ; Szécsényi, Katalin Mészáros ; Leovac, Vukadin M. ; Jaćimović, Zeljko K. ; Evans, Ivana Radosavljević ; Howard, Judith A K ; Tomić, Zoran D. ; Giester, Gerald. / Structural, spectroscopic and computational studies of the HgL 2Cl2 complex (L = 3,5-dimethyl-1-thiocarboxamide pyrazole) and the crystal structure of L. In: New Journal of Chemistry. 2005 ; Vol. 29, No. 6. pp. 833-840.
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