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https://doi.org/10.5562/cca2647

Comparisons Between Tridentate Bis(benzazoles)-pyridine and Bis(benzazoles)triazine Ligands: a Theoretical Study

Mihaiela Andoni ; University of Medicine and Pharmacy “Victor Babes” Timisoara, Faculty of Pharmacy, E. Murgu Square 2, 300041 Timisoara, Romania
Jenel Marian Pătraşcu ; University of Medicine and Pharmacy “Victor Babes” Timisoara, Faculty of Medicine, E. Murgu Square 2, 300041 Timisoara, Romania
Cristina Adriana Dehelean ; University of Medicine and Pharmacy “Victor Babes” Timisoara, Faculty of Pharmacy, E. Murgu Square 2, 300041 Timisoara, Romania
Georgeta Maria Simu ; University of Medicine and Pharmacy “Victor Babes” Timisoara, Faculty of Pharmacy, E. Murgu Square 2, 300041 Timisoara, Romania
Codruţa Şoica ; University of Medicine and Pharmacy “Victor Babes” Timisoara, Faculty of Pharmacy, E. Murgu Square 2, 300041 Timisoara, Romania
Diana Antal ; University of Medicine and Pharmacy “Victor Babes” Timisoara, Faculty of Pharmacy, E. Murgu Square 2, 300041 Timisoara, Romania
Raluca Pop ; University of Medicine and Pharmacy “Victor Babes” Timisoara, Faculty of Pharmacy, E. Murgu Square 2, 300041 Timisoara, Romania

Puni tekst: engleski, pdf (642 KB) str. 241-246 preuzimanja: 606* citiraj
APA 6th Edition
Andoni, M., Pătraşcu, J.M., Dehelean, C.A., Simu, G.M., Şoica, C., Antal, D. i Pop, R. (2015). Comparisons Between Tridentate Bis(benzazoles)-pyridine and Bis(benzazoles)triazine Ligands: a Theoretical Study. Croatica Chemica Acta, 88 (3), 241-246. https://doi.org/10.5562/cca2647
MLA 8th Edition
Andoni, Mihaiela, et al. "Comparisons Between Tridentate Bis(benzazoles)-pyridine and Bis(benzazoles)triazine Ligands: a Theoretical Study." Croatica Chemica Acta, vol. 88, br. 3, 2015, str. 241-246. https://doi.org/10.5562/cca2647. Citirano 30.03.2020.
Chicago 17th Edition
Andoni, Mihaiela, Jenel Marian Pătraşcu, Cristina Adriana Dehelean, Georgeta Maria Simu, Codruţa Şoica, Diana Antal i Raluca Pop. "Comparisons Between Tridentate Bis(benzazoles)-pyridine and Bis(benzazoles)triazine Ligands: a Theoretical Study." Croatica Chemica Acta 88, br. 3 (2015): 241-246. https://doi.org/10.5562/cca2647
Harvard
Andoni, M., et al. (2015). 'Comparisons Between Tridentate Bis(benzazoles)-pyridine and Bis(benzazoles)triazine Ligands: a Theoretical Study', Croatica Chemica Acta, 88(3), str. 241-246. https://doi.org/10.5562/cca2647
Vancouver
Andoni M, Pătraşcu JM, Dehelean CA, Simu GM, Şoica C, Antal D i sur. Comparisons Between Tridentate Bis(benzazoles)-pyridine and Bis(benzazoles)triazine Ligands: a Theoretical Study. Croatica Chemica Acta [Internet]. 2015 [pristupljeno 30.03.2020.];88(3):241-246. https://doi.org/10.5562/cca2647
IEEE
M. Andoni, et al., "Comparisons Between Tridentate Bis(benzazoles)-pyridine and Bis(benzazoles)triazine Ligands: a Theoretical Study", Croatica Chemica Acta, vol.88, br. 3, str. 241-246, 2015. [Online]. https://doi.org/10.5562/cca2647

Sažetak
Twelve bis(benzazole) structures with potential ligand character were investigated by means of computational chemistry. Global and local reactivity descriptors within DFT (Density Functional Theory) theory (Fukui functions, chemical potential, hardness, electrophilicity index) have been computed at B3LYP/6-31G(d,p) level of theory. NICS(0) (Nucleus Independent Chemical Shift) index computations were employed for the evaluation of the local aromatic character of each heterocyclic moiety. Best results have been reported for the bis(benzimidazole) derivatives. Copper and zinc complexes of the investigated tridentate ligands have been proposed.

Ključne riječi
benzimidazole; benzothiazole; metal complexes; tridentate ligands

Hrčak ID: 150528

URI
https://hrcak.srce.hr/150528

Posjeta: 797 *