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
Autori
Anđelković, Katarina K.Pevec, Andrej
Grubišić, Sonja
Turel, Iztok
Čobeljić, Božidar
Milenković, Milica R.
Keskic, Tanja
Radanović, Dušanka D.
Članak u časopisu (Recenzirana verzija)
Metapodaci
Prikaz svih podataka o dokumentuApstrakt
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. (C) 2018 Elsevier ...B.V. All rights reserved.
Ključne reči:
Zn(II) and Cd(II) complexes / Hydrazones / Mixed crystals / DFTIzvor:
Journal of Molecular Structure, 2018, 1162, 63-70Izdavač:
- Elsevier Science Bv, Amsterdam
Finansiranje / projekti:
- Interakcije prirodnih proizvoda, njihovih derivata i kompleksnih jedinjenja sa proteinima i nukleinskim kiselinama (RS-172055)
- Slovenian Research Agency [P-0175]
Napomena:
- This is peer-reviewed version of the following article: Anđelković, K.; Pevec, A.; Grubišić, S.; Turel, I.; Čobeljić, B.; Milenković, M. R.; 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. https://doi.org/10.1016/j.molstruc.2018.02.074
DOI: 10.1016/j.molstruc.2018.02.074
ISSN: 0022-2860
WoS: 000429184600009
Scopus: 2-s2.0-85042936875
Kolekcije
Institucija/grupa
Hemijski fakultet / Faculty of ChemistryTY - JOUR AU - Anđelković, Katarina K. AU - Pevec, Andrej AU - Grubišić, Sonja AU - Turel, Iztok AU - Čobeljić, Božidar AU - Milenković, Milica R. AU - Keskic, Tanja AU - Radanović, Dušanka D. PY - 2018 UR - https://cherry.chem.bg.ac.rs/handle/123456789/3188 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. (C) 2018 Elsevier B.V. All rights reserved. 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 K. and Pevec, Andrej and Grubišić, Sonja and Turel, Iztok and Čobeljić, Božidar and Milenković, Milica R. and Keskic, Tanja and Radanović, Dušanka D.", 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. (C) 2018 Elsevier B.V. All rights reserved.", 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. K., Pevec, A., Grubišić, S., Turel, I., Čobeljić, B., Milenković, M. R., Keskic, T.,& Radanović, D. 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 Science Bv, Amsterdam., 1162, 63-70. https://doi.org/10.1016/j.molstruc.2018.02.074
Anđelković KK, Pevec A, Grubišić S, Turel I, Čobeljić B, Milenković MR, Keskic T, Radanović DD. 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 K., Pevec, Andrej, Grubišić, Sonja, Turel, Iztok, Čobeljić, Božidar, Milenković, Milica R., Keskic, Tanja, Radanović, Dušanka 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, 1162 (2018):63-70, https://doi.org/10.1016/j.molstruc.2018.02.074 . .