Computational study of the interaction between the [Pb (H2O) 3] 2+ cation and ligands containing oxygen, nitrogen and sulfur donor atoms
MVM Meuser, DGS Quattrociocchi, LM Da Costa… - Polyhedron, 2015 - Elsevier
The Pb (II) cation is a toxic species for both the human body and the environment. The
design of compounds that can remove it from the medium is therefore of continuous interest …
design of compounds that can remove it from the medium is therefore of continuous interest …
DFT analysis of the interaction between Hg2+ and monodentate neutral ligands using NBO, EDA, and QTAIM
VHM da Silva, JW de Mesquita Carneiro… - Journal of Molecular …, 2020 - Springer
We report thermodynamic, geometric, and electronic parameters for the interaction between
neutral ligands and the [Hg (H 2 O)] 2+ dication, using the B3LYP/6–311+ G (d, p) approach …
neutral ligands and the [Hg (H 2 O)] 2+ dication, using the B3LYP/6–311+ G (d, p) approach …
DFT studies of the interactions between the [Ca (H2O) 5] 2+ cation and monofunctional oxo, aza, sulfur and phosphorous ligands
DGS Quattrociocchi, GB Ferreira, LM da Costa… - Computational and …, 2016 - Elsevier
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 …
to determine the affinity of the [Ca (H 2 O) 5] 2+ cation for several monofunctional ligands …
A DFT study of the interaction between [Cd(H2O)3]2+ and monodentate O-, N-, and S-donor ligands: bond interaction analysis
VHM da Silva, DGS Quattrociocchi… - Journal of Molecular …, 2018 - Springer
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 …
for [Cd (H 2 O) 3] 2+ are performed. Three types of ligands containing O (phosphine oxide …
Design of Molecular Building Blocks for the Development of Nickel (II)‐Chelating Agents
DSG Quattrociocchi, JW de M. Carneiro… - …, 2017 - Wiley Online Library
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 …
was analyzed with the DFT method. The metal‐ligand binding strength was calculated by …
[PDF][PDF] Theoretical Study of the Interaction of 1, 2-Dithiolene Ligands with the Mg2+ and Ca2+ Aquacations: Electronic, Geometric and Energetic Analysis
GS Melengate, SR Stoyanov… - J. Braz. Chem …, 2018 - researchgate.net
The B3LYP/6-311++ G (d, p) method is employed to carry out calculations of the interaction
strength of bidentate dithiolene ligands with the [M (H2O) 6] 2+ and [M (H2O) 4] 2+(M= Mg or …
strength of bidentate dithiolene ligands with the [M (H2O) 6] 2+ and [M (H2O) 4] 2+(M= Mg or …