Original scientific paper

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

Abstract

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.

Keywords

benzimidazole; benzothiazole; metal complexes; tridentate ligands

Hrčak ID:

150528

URI

https://hrcak.srce.hr/150528

Publication date:

30.12.2015.

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