Prikaz osnovnih podataka o dokumentu
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
dc.creator | Anđelković, Katarina | |
dc.creator | Pevec, Andrej | |
dc.creator | Grubišić, Sonja | |
dc.creator | Turel, Iztok | |
dc.creator | Čobeljić, Božidar | |
dc.creator | Milenković, Milica R. | |
dc.creator | Keškić, Tanja | |
dc.creator | Radanović, Dušanka | |
dc.date.accessioned | 2019-07-09T12:29:31Z | |
dc.date.available | 2020-02-22 | |
dc.date.issued | 2018 | |
dc.identifier.issn | 0022-2860 | |
dc.identifier.uri | https://cer.ihtm.bg.ac.rs/handle/123456789/3010 | |
dc.description.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. | en |
dc.publisher | Elsevier | |
dc.relation | info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172055/RS// | |
dc.relation | Slovenian Research Agency [P-0175] | |
dc.rights | embargoedAccess | |
dc.rights.uri | https://creativecommons.org/licenses/by-nc-nd/4.0/ | |
dc.source | Journal of Molecular Structure | |
dc.subject | Zn(II) and Cd(II) complexes | en |
dc.subject | Hydrazones | en |
dc.subject | Mixed crystals | en |
dc.subject | DFT | en |
dc.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 | en |
dc.type | article | |
dc.rights.license | BY-NC-ND | |
dcterms.abstract | Aнђелковиц, Катарина; Певец, Aндреј; Грубишић, Соња; Турел, Изток; Цобељиц, Бозидар; Миленковиц, Милица Р.; Радановић, Душанка; Кескиц, Тања; | |
dc.citation.volume | 1162 | |
dc.citation.spage | 63 | |
dc.citation.epage | 70 | |
dc.citation.other | 1162: 63-70 | |
dc.citation.rank | M22 | |
dc.description.other | 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] | |
dc.description.other | [http://cer.ihtm.bg.ac.rs/handle/123456789/2339] | |
dc.identifier.doi | 10.1016/j.molstruc.2018.02.074 | |
dc.identifier.fulltext | https://cer.ihtm.bg.ac.rs/bitstream/id/7434/12_0907_10.1016j.molstruc.2018.02.074.pdf | |
dc.identifier.scopus | 2-s2.0-85042936875 | |
dc.identifier.wos | 000429184600009 | |
dc.type.version | acceptedVersion |