Structural diversity of isothiocyanato Cd(II) and Zn(II) Girard’s T hydrazone complexes in solution and solid state: effect of H-bonding on coordination number and supramolecular assembly of Cd(II) complex in solid state
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2018
Authors
Čobeljić, BožidarPevec, Andrej
Stepanović, Stepan
Milenković, Milica R.
Turel, Iztok
Gruden-Pavlović, Maja
Radanović, Dušanka D.
Anđelković, Katarina K.
Article (Published version)
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The isothiocyanato Zn(II) complex (1) and mixed isothiocyanato/thiocyanato Cd(II) complex (2) with the condensation product of 2-acetylpyridine and trimethylammoniumacetohydrazide chloride (Girard’s T reagent) (HLCl) were investigated both experimentally and theoretically. The crystal structures of both complexes showed tridentate N2O coordination of hydrazine ligand. In complex 1 square-pyramidal coordination surrounding of Zn(II) consists of deprotonated hydrazone ligand and two isothiocyanato ligands, while in octahedral Cd(II) complex ligand is coordinated without deprotonation as a positively charged species and coordination geometry is completed with two N-coordinated and one S-coordinated NCS− anions. NMR spectroscopy and molar conductivity results for Cd(II) and Zn(II) complexes indicated their instability in solution. DFT calculations were performed to explain coordination preference and stability of complexes 1 and 2 in solid state and in solution. The obtained Cd(II) complex... is the first reported mononuclear pseudohalide/halide Cd(II) complex with quinoline-/pyridine-based hydrazone ligands possessing octahedral geometry in solid state. In this complex, H-bonding has significant impact on coordination number and supramolecular assembly in solid state. © 2018, Springer Science+Business Media, LLC, part of Springer Nature.
Keywords:
DFT calculations / Hydrazone ligand / X-ray / Zn(II) and Cd(II) complexesSource:
Structural Chemistry, 2018, 29, 6, 1797-1806Funding / projects:
- Interactions of natural products, their derivatives and coordination compounds with proteins and nucleic acids (RS-MESTD-Basic Research (BR or ON)-172055)
- Slovenian Research Agency (P-0175)
Note:
- Supplementary material: http://cherry.chem.bg.ac.rs/handle/123456789/3305
DOI: 10.1007/s11224-018-1155-8
ISSN: 1040-0400
WoS: 000451767200020
Scopus: 2-s2.0-85050543071
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Hemijski fakultet / Faculty of ChemistryTY - JOUR AU - Čobeljić, Božidar AU - Pevec, Andrej AU - Stepanović, Stepan AU - Milenković, Milica R. AU - Turel, Iztok AU - Gruden-Pavlović, Maja AU - Radanović, Dušanka D. AU - Anđelković, Katarina K. PY - 2018 UR - https://cherry.chem.bg.ac.rs/handle/123456789/337 AB - The isothiocyanato Zn(II) complex (1) and mixed isothiocyanato/thiocyanato Cd(II) complex (2) with the condensation product of 2-acetylpyridine and trimethylammoniumacetohydrazide chloride (Girard’s T reagent) (HLCl) were investigated both experimentally and theoretically. The crystal structures of both complexes showed tridentate N2O coordination of hydrazine ligand. In complex 1 square-pyramidal coordination surrounding of Zn(II) consists of deprotonated hydrazone ligand and two isothiocyanato ligands, while in octahedral Cd(II) complex ligand is coordinated without deprotonation as a positively charged species and coordination geometry is completed with two N-coordinated and one S-coordinated NCS− anions. NMR spectroscopy and molar conductivity results for Cd(II) and Zn(II) complexes indicated their instability in solution. DFT calculations were performed to explain coordination preference and stability of complexes 1 and 2 in solid state and in solution. The obtained Cd(II) complex is the first reported mononuclear pseudohalide/halide Cd(II) complex with quinoline-/pyridine-based hydrazone ligands possessing octahedral geometry in solid state. In this complex, H-bonding has significant impact on coordination number and supramolecular assembly in solid state. © 2018, Springer Science+Business Media, LLC, part of Springer Nature. T2 - Structural Chemistry T1 - Structural diversity of isothiocyanato Cd(II) and Zn(II) Girard’s T hydrazone complexes in solution and solid state: effect of H-bonding on coordination number and supramolecular assembly of Cd(II) complex in solid state VL - 29 IS - 6 SP - 1797 EP - 1806 DO - 10.1007/s11224-018-1155-8 ER -
@article{ author = "Čobeljić, Božidar and Pevec, Andrej and Stepanović, Stepan and Milenković, Milica R. and Turel, Iztok and Gruden-Pavlović, Maja and Radanović, Dušanka D. and Anđelković, Katarina K.", year = "2018", abstract = "The isothiocyanato Zn(II) complex (1) and mixed isothiocyanato/thiocyanato Cd(II) complex (2) with the condensation product of 2-acetylpyridine and trimethylammoniumacetohydrazide chloride (Girard’s T reagent) (HLCl) were investigated both experimentally and theoretically. The crystal structures of both complexes showed tridentate N2O coordination of hydrazine ligand. In complex 1 square-pyramidal coordination surrounding of Zn(II) consists of deprotonated hydrazone ligand and two isothiocyanato ligands, while in octahedral Cd(II) complex ligand is coordinated without deprotonation as a positively charged species and coordination geometry is completed with two N-coordinated and one S-coordinated NCS− anions. NMR spectroscopy and molar conductivity results for Cd(II) and Zn(II) complexes indicated their instability in solution. DFT calculations were performed to explain coordination preference and stability of complexes 1 and 2 in solid state and in solution. The obtained Cd(II) complex is the first reported mononuclear pseudohalide/halide Cd(II) complex with quinoline-/pyridine-based hydrazone ligands possessing octahedral geometry in solid state. In this complex, H-bonding has significant impact on coordination number and supramolecular assembly in solid state. © 2018, Springer Science+Business Media, LLC, part of Springer Nature.", journal = "Structural Chemistry", title = "Structural diversity of isothiocyanato Cd(II) and Zn(II) Girard’s T hydrazone complexes in solution and solid state: effect of H-bonding on coordination number and supramolecular assembly of Cd(II) complex in solid state", volume = "29", number = "6", pages = "1797-1806", doi = "10.1007/s11224-018-1155-8" }
Čobeljić, B., Pevec, A., Stepanović, S., Milenković, M. R., Turel, I., Gruden-Pavlović, M., Radanović, D. D.,& Anđelković, K. K.. (2018). Structural diversity of isothiocyanato Cd(II) and Zn(II) Girard’s T hydrazone complexes in solution and solid state: effect of H-bonding on coordination number and supramolecular assembly of Cd(II) complex in solid state. in Structural Chemistry, 29(6), 1797-1806. https://doi.org/10.1007/s11224-018-1155-8
Čobeljić B, Pevec A, Stepanović S, Milenković MR, Turel I, Gruden-Pavlović M, Radanović DD, Anđelković KK. Structural diversity of isothiocyanato Cd(II) and Zn(II) Girard’s T hydrazone complexes in solution and solid state: effect of H-bonding on coordination number and supramolecular assembly of Cd(II) complex in solid state. in Structural Chemistry. 2018;29(6):1797-1806. doi:10.1007/s11224-018-1155-8 .
Čobeljić, Božidar, Pevec, Andrej, Stepanović, Stepan, Milenković, Milica R., Turel, Iztok, Gruden-Pavlović, Maja, Radanović, Dušanka D., Anđelković, Katarina K., "Structural diversity of isothiocyanato Cd(II) and Zn(II) Girard’s T hydrazone complexes in solution and solid state: effect of H-bonding on coordination number and supramolecular assembly of Cd(II) complex in solid state" in Structural Chemistry, 29, no. 6 (2018):1797-1806, https://doi.org/10.1007/s11224-018-1155-8 . .