resumo
In this study, two dicationic asymmetrical diamine/copper(II) nitrate salt complexes of the general formula trans-[CuII(NN')(2)center dot H2O](NO3)(2) were successfully synthesized using N,N-dimethylethylenediamine and N,N-diethylethylenediamine as asymmetrical diamine ligands. The structure of complex 2 was identified by X-ray single crystal diffraction analysis confirming that the bidentate ligand N,N-dimethylethylenediamine forms a penta-coordinated complex with an H2O molecule located around the copper(II) ion in a trans configuration. It was found that the metal centre is coordinated in a distorted square pyramidal fashion with a tau value of 0.274. The desired complexes were fully characterized using, MS, UV-Vis, CV, FTIR, TG/DTA, and Hirshfeld surface computational analysis. High level theoretical calculations were also performed in order to investigate the complexes structure, conformers, vibrational frequencies, and their excited states. (C) 2017 Elsevier B.V. All rights reserved.
palavras-chave
DINUCLEAR COPPER(II) COMPLEXES; DNA-BINDING; MOLECULAR-STRUCTURE; ANTICANCER ACTIVITY; MAGNETIC-PROPERTIES; HIRSHFELD SURFACE; CU(II) COMPLEXES; MOLLER-PLESSET; DONOR LIGANDS; HARTREE-FOCK
categoria
Chemistry
autores
Warad, I; Musameh, S; Badran, I; Nassar, NN; Brandao, P; Tavares, CJ; Barakat, A
nossos autores
Paula Cristina Ferreira da Silva Brandão
Investigador Auxiliaragradecimentos
The authors would like to extend their sincere appreciation to the Deanship of Scientific Research at King Saud University for funding this Research group NO (RG -257-1436-1437). The authors are also grateful to the Western Canada Research Grid.