TY  - JOUR
AU  - Kovacs, A
AU  - Nemcsok, D
AU  - Pokol, G
AU  - Szecsenyi, KM
AU  - Leovac, Vukadin M.
AU  - Jacimovic, ZK
AU  - Radosavjević Evans, Ivana
AU  - Howard, JAK
AU  - Tomić, Zoran D.
AU  - Giester, Gerald
PY  - 2005
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/2895
AB  - 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 Pearsons 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.
T2  - New Journal of Chemistry
T1  - Structural, spectroscopic and computational studies of the HgL2Cl2 complex (L=3,5-dimethyl-1-thiocarboxamide pyrazole) and the crystal structure of L
VL  - 29
IS  - 6
SP  - 833
EP  - 840
DO  - 10.1039/b416816j
ER  - 

@article{
author = "Kovacs, A and Nemcsok, D and Pokol, G and Szecsenyi, KM and Leovac, Vukadin M. and Jacimovic, ZK and Radosavjević Evans, Ivana and Howard, JAK and Tomić, Zoran D. and Giester, Gerald",
year = "2005",
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 Pearsons 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.",
journal = "New Journal of Chemistry",
title = "Structural, spectroscopic and computational studies of the HgL2Cl2 complex (L=3,5-dimethyl-1-thiocarboxamide pyrazole) and the crystal structure of L",
volume = "29",
number = "6",
pages = "833-840",
doi = "10.1039/b416816j"
}

Kovacs, A., Nemcsok, D., Pokol, G., Szecsenyi, K., Leovac, V. M., Jacimovic, Z., Radosavjević Evans, I., Howard, J., Tomić, Z. D.,& 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. in New Journal of Chemistry, 29(6), 833-840.
https://doi.org/10.1039/b416816j

Kovacs A, Nemcsok D, Pokol G, Szecsenyi K, Leovac VM, Jacimovic Z, Radosavjević Evans I, Howard J, Tomić ZD, Giester G. Structural, spectroscopic and computational studies of the HgL2Cl2 complex (L=3,5-dimethyl-1-thiocarboxamide pyrazole) and the crystal structure of L. in New Journal of Chemistry. 2005;29(6):833-840.
doi:10.1039/b416816j .

Kovacs, A, Nemcsok, D, Pokol, G, Szecsenyi, KM, Leovac, Vukadin M., Jacimovic, ZK, Radosavjević Evans, Ivana, Howard, JAK, Tomić, Zoran D., Giester, Gerald, "Structural, spectroscopic and computational studies of the HgL2Cl2 complex (L=3,5-dimethyl-1-thiocarboxamide pyrazole) and the crystal structure of L" in New Journal of Chemistry, 29, no. 6 (2005):833-840,
https://doi.org/10.1039/b416816j . .