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
Authors
Anđelković, KatarinaPevec, Andrej
Grubišić, Sonja
Turel, Iztok
Čobeljić, Božidar
Milenković, Milica R.
Keškić, Tanja
Radanović, Dušanka
Article (Accepted Version)
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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.
Keywords:
Zn(II) and Cd(II) complexes / Hydrazones / Mixed crystals / DFTSource:
Journal of Molecular Structure, 2018, 1162, 63-70Publisher:
- Elsevier
Funding / 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:
- This is peer-reviewed version of the article: K. Anđelković, A. Pevec, S. Grubišić, I. Turel, Bož. Čobeljić, M.R. Milenković, T. Keškić, Duš. Radanović, 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, https://doi.org/10.1016/j.molstruc.2018.02.074
- http://cer.ihtm.bg.ac.rs/handle/123456789/2339
DOI: 10.1016/j.molstruc.2018.02.074
ISSN: 0022-2860
WoS: 000429184600009
Scopus: 2-s2.0-85042936875
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IHTMTY - 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 - https://cer.ihtm.bg.ac.rs/handle/123456789/3010 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 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", 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", 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, 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. in Journal of Molecular Structure Elsevier., 1162, 63-70. https://doi.org/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. in Journal of Molecular Structure. 2018;1162:63-70. doi: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" in Journal of Molecular Structure, 1162 (2018):63-70, https://doi.org/10.1016/j.molstruc.2018.02.074 . .