High-valent metal species are often invoked as intermediates during enzymatic and
synthetic catalytic cycles. Anionic donors are often required to stabilize such high-valent …

Chelating agents are commonly employed in microelectronic processes to prevent metal ion
contamination. The ligand fragments of a chelating agent largely determine its binding …

The complex formation between a newly synthesized Schiff base (SBK) ligand and copper
((II) was confirmed experimentally and with molecular modeling. The structural …

Three copper (II) complexes of the (R, R)‐N, N′‐bis (3, 5‐di‐tert‐butyl‐2‐
aminobenzylidene)‐1, 2‐diaminocyclohexane ligand, namely [Cu (NL)],[Cu (NLH)]+ and [Cu …

Quantum chemical calculations using the B3LYP/6-311++ G (d, p) method were performed
to determine the affinity of the [Ca (H 2 O) 5] 2+ cation for several monofunctional ligands …

The adducts of copper (II) chloride complexes with organic radicals may be intermediates in
reactions of halohydrocarbons proceeding via radical mechanism and in catalyzed by …

Abstract A series of B3LYP/6-311+ G (d, p) calculations of the affinity of monodentate ligands
for [Cd (H 2 O) 3] 2+ are performed. Three types of ligands containing O (phosphine oxide …

The affinity of the pentaaqua Mg 2+ cation for a set of para-substituted imino [HN= CHC 6 H
4 (R)] and thiocarbonyl [S= CHC 6 H 4 (R)] ligands (R= H, F, Cl, Br, OH, OCH 3, CH 3, CN …

Calcium complexes with bidentate carbonyl ligands are important in biological systems,
medicine and industry, where the concentration of Ca 2+ is controlled using chelating …

The affinity of the pentaaqua Ni2+ cation for 16 neutral ligands with distinct functional groups
was analyzed with the DFT method. The metal‐ligand binding strength was calculated by …