Post-synthetic modification of supramolecular assemblies of β-diketonato Cu(ii) complexes: comparing and contrasting the molecular topology by crystal structure and quantum computational studies

Abstract

Solvent-induced structural transformations on the metal coordination sphere in homoleptic (1 and 2) and heteroleptic (3 and 4) Cu(ii) complexes were analyzed and investigated by crystallographic and quantum computational studies.

Design, synthesis, structural analysis and quantum chemical insight into the molecular structure of coumarin derivatives

“…The high values of the chemical potential and electrophilicity index indicate the presence of a strong and more reactive electrophile group which is eager to acquire an additional electronic load. 51…”

Investigation of protein/DNA binding, and in vitro cytotoxicity of novel Cu(ii) and Zn(ii)-dipyrazinyl pyridine complexes

“…The DFT calculations were performed using the hybrid B3LYP 39 functional along with the 6-311+G(d,p) and LANL2DZ basis sets. 40,41 The confirmation of the absence of negative frequencies, to ensure that the optimized structures were in local minima, was achieved by performing frequency calculations. GaussView 6 42 was used to obtain the FMO (Frontier molecular orbitals), including HOMO-LUMO and the molecular electrostatic potential.…”

Synthesis, characterization and anticancer activities of Zn2+, Cu2+, Co2+ and Ni2+ complexes involving chiral amino alcohols

“…Recently, amino alcohols involved coordination compounds with the rst transitional metal such as Co 2+ , Cu 2+ and Zn 2+ and have already been studied because of their good anticancer activities and low toxicity. [22][23][24] What' more, amino alcohol complexes can also play a key role in catalysis one hand and become a vital aspect of human life on the other hand. Most of the rst-transition metal such as cobalt, copper and zinc complexes are all also very essential for living organisms.…”