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Crystal structures and DFT calculations of mixed chloride-azide zinc(II) and chloride-isocyanate cadmium(II) complexes with the condensation product of 2-quinolinecarboxaldehyde and Girard's T reagent
The mixed chloride-azide [ZnL(N-3)(1.65)Cl-0.35] (1) and chloride-isocyanate [CdL(NCO)(1.64)Cl-0.36] (2) complexes with the condensation product of 2-quinolinecarboxaldehyde and trimethylammonium aceto-hydrazide chloride (Girard's T reagent) (HLCl) have been prepared and characterized by X-ray crystallography. In complexes 1 and 2, Znl and Cd1 ions, respectively, are five-coordinated in a distorted square based pyramidal geometry with NNO set of donor atoms of deprotonated hydrazone ligand and two monodentate ligands N-3(-) and/or N-3(-) and Cl- in the case of I and OCN- and/or OCN- and Cl- in the case of 2. The structural parameters of 1 and 2 have been discussed in relation to those of previously reported M(II) complexes with the same hydrazone ligand. Density functional theory calculations have been employed to study the interaction between the Zn2+ and Cd2+ ions and ligands. High affinity of ligands towards the Zn2+ and Cd2+ ions are predicted for both complexes.
TY - JOUR
AU - Anđelković, Katarina
AU - Pevec, Andrej
AU - Grubišić, Sonja
AU - Turel, Iztok
AU - Čobeljić, Božidar
AU - Milenković, Milica R.
AU - Keškić, Tanja
AU - Radanović, Dušanka
PY - 2018
UR - http://cer.ihtm.bg.ac.rs/handle/123456789/2339
AB - The mixed chloride-azide [ZnL(N-3)(1.65)Cl-0.35] (1) and chloride-isocyanate [CdL(NCO)(1.64)Cl-0.36] (2) complexes with the condensation product of 2-quinolinecarboxaldehyde and trimethylammonium aceto-hydrazide chloride (Girard's T reagent) (HLCl) have been prepared and characterized by X-ray crystallography. In complexes 1 and 2, Znl and Cd1 ions, respectively, are five-coordinated in a distorted square based pyramidal geometry with NNO set of donor atoms of deprotonated hydrazone ligand and two monodentate ligands N-3(-) and/or N-3(-) and Cl- in the case of I and OCN- and/or OCN- and Cl- in the case of 2. The structural parameters of 1 and 2 have been discussed in relation to those of previously reported M(II) complexes with the same hydrazone ligand. Density functional theory calculations have been employed to study the interaction between the Zn2+ and Cd2+ ions and ligands. High affinity of ligands towards the Zn2+ and Cd2+ ions are predicted for both complexes.
PB - Elsevier Science Bv, Amsterdam
T2 - Journal of Molecular Structure
T1 - Crystal structures and DFT calculations of mixed chloride-azide zinc(II) and chloride-isocyanate cadmium(II) complexes with the condensation product of 2-quinolinecarboxaldehyde and Girard's T reagent
VL - 1162
SP - 63
EP - 70
DO - 10.1016/j.molstruc.2018.02.074
ER -
@article{
author = "Anđelković, Katarina and Pevec, Andrej and Grubišić, Sonja and Turel, Iztok and Čobeljić, Božidar and Milenković, Milica R. and Keškić, Tanja and Radanović, Dušanka",
year = "2018",
url = "http://cer.ihtm.bg.ac.rs/handle/123456789/2339",
abstract = "The mixed chloride-azide [ZnL(N-3)(1.65)Cl-0.35] (1) and chloride-isocyanate [CdL(NCO)(1.64)Cl-0.36] (2) complexes with the condensation product of 2-quinolinecarboxaldehyde and trimethylammonium aceto-hydrazide chloride (Girard's T reagent) (HLCl) have been prepared and characterized by X-ray crystallography. In complexes 1 and 2, Znl and Cd1 ions, respectively, are five-coordinated in a distorted square based pyramidal geometry with NNO set of donor atoms of deprotonated hydrazone ligand and two monodentate ligands N-3(-) and/or N-3(-) and Cl- in the case of I and OCN- and/or OCN- and Cl- in the case of 2. The structural parameters of 1 and 2 have been discussed in relation to those of previously reported M(II) complexes with the same hydrazone ligand. Density functional theory calculations have been employed to study the interaction between the Zn2+ and Cd2+ ions and ligands. High affinity of ligands towards the Zn2+ and Cd2+ ions are predicted for both complexes.",
publisher = "Elsevier Science Bv, Amsterdam",
journal = "Journal of Molecular Structure",
title = "Crystal structures and DFT calculations of mixed chloride-azide zinc(II) and chloride-isocyanate cadmium(II) complexes with the condensation product of 2-quinolinecarboxaldehyde and Girard's T reagent",
volume = "1162",
pages = "63-70",
doi = "10.1016/j.molstruc.2018.02.074"
}
Anđelković K, Pevec A, Grubišić S, Turel I, Čobeljić B, Milenković MR, Keškić T, Radanović D. Crystal structures and DFT calculations of mixed chloride-azide zinc(II) and chloride-isocyanate cadmium(II) complexes with the condensation product of 2-quinolinecarboxaldehyde and Girard's T reagent. Journal of Molecular Structure. 2018;1162:63-70
Anđelković, K., Pevec, A., Grubišić, S., Turel, I., Čobeljić, B., Milenković, M. R., Keškić, T.,& Radanović, D. (2018). Crystal structures and DFT calculations of mixed chloride-azide zinc(II) and chloride-isocyanate cadmium(II) complexes with the condensation product of 2-quinolinecarboxaldehyde and Girard's T reagent.
Journal of Molecular StructureElsevier Science Bv, Amsterdam., 1162, 63-70.
https://doi.org/10.1016/j.molstruc.2018.02.074
Anđelković Katarina, Pevec Andrej, Grubišić Sonja, Turel Iztok, Čobeljić Božidar, Milenković Milica R., Keškić Tanja, Radanović Dušanka, "Crystal structures and DFT calculations of mixed chloride-azide zinc(II) and chloride-isocyanate cadmium(II) complexes with the condensation product of 2-quinolinecarboxaldehyde and Girard's T reagent" 1162 (2018):63-70,
https://doi.org/10.1016/j.molstruc.2018.02.074 .
