Structural, spectroscopic and computational studies of the HgL2Cl2 complex (L=3,5-dimethyl-1-thiocarboxamide pyrazole) and the crystal structure of L
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Kovacs, ANemcsok, D
Pokol, G
Szecsenyi, KM
Leovac, Vukadin M.
Jacimovic, ZK
Radosavjević Evans, Ivana
Howard, JAK
Tomić, Zoran D.
Giester, Gerald
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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.
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New Journal of Chemistry, 2005, 29, 6, 833-840
DOI: 10.1039/b416816j
ISSN: 1144-0546
WoS: 000229440700016
Scopus: 2-s2.0-21344463124
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VinčaTY - 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 . .