Computational study of the interaction between the [Pb(H2O)3]2+ cation and ligands containing oxygen, nitrogen and sulfur donor atoms

Meuser, Marcos Vinicius Monsores; Quattrociocchi, Daniel Garcez Santos; Costa, Leonardo Moreira da; Ferreira, Gláucio B.; Carneiro, José Walkimar de M.

doi:10.1016/j.poly.2015.09.059

Cited by 11 publications

(3 citation statements)

References 57 publications

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“…Lead is a toxic widespread metal pollutant that represents an environmental health menace. , A particular health concern in recent years has been the amount of lead in drinking water, as lead can leach into tap water from lead containing pipes and solders. This has encouraged investigation for the development of more precise lead detectors in water and the design of more selective chelating molecules capable of sequestering lead from liquid media. Therefore, the understanding of the hydration features in aqueous solution of lead is of great importance.…”

Section: Introductionmentioning

confidence: 99%

Study of the Elusive Hydration of Pb²⁺from the Gas Phase to the Liquid Aqueous Solution: Modeling the Hemidirected Solvation with a Polarizable MCDHO Force-Field

2019

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The Pb2+ presents unique hydration features that make the experimental characterization and its theoretical modeling challenging: classical molecular dynamics (MD) with standard force-fields fails to produce the experimentally determined diffusion coefficient and the EXAFS spectrum. Here we study the hydration of Pb2+ in aqueous solution employing a polarizable model compatible with the MCDHO water model. The MCDHO FF for the Pb2+–water interaction was fitted to reproduce the configurations and interaction energies of various [Pb(H2O) n ]2+ clusters obtained with ab initio calculations, with n = 4, 6, and 8. Its use in classical MD simulations yielded qualitative agreement with Born–Oppenheimer molecular dynamics of gas-phase hydrated clusters and MD simulations of the aqueous solution resulted in good agreement with the experimental D Pb2+ and EXAFS spectrum. Analysis of the MD trajectories revealed a labile and very dynamic hemidirected first hydration shell in the aqueous solution with a non-well-defined coordination number CN; nonetheless, it was found that the more probable hydration structures have either 3 or 4 water molecules directly bound to the Pb2+ with another 3 or 2 at slightly larger distances. The simulations of the gas-phase [Pb(H2O)29]2+ cluster were found to capture the main structural features of the diluted aqueous solution.

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Section: Introductionmentioning

confidence: 99%

Study of the Elusive Hydration of Pb²⁺from the Gas Phase to the Liquid Aqueous Solution: Modeling the Hemidirected Solvation with a Polarizable MCDHO Force-Field

2019

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“…Several studies report this methodology to determine the strength of binding of metal cations and ligands. [22][23][24][25][26][27][28][29][30][31][32][33][34][35][36][38][39][40][41][42][43][44][45][46][47] …”

Section: Resultsmentioning

confidence: 99%

“…[38][39][40][41][42][43][44][45][46][47] With the same objective, here we employ the B3LYP functional 48 to analyze the affinity of the Mg 2+ and Ca 2+ aquacations for the dithiolene ligands and to rationalize it through correlations with parameters of fundamental chemistry. Moreover, the EDA, 49-51 NBO 52 and donor-acceptor analysis methods are employed to further elucidate the character of the metal-dithiolene coordination interactions.…”

Section: +mentioning

confidence: 99%

Theoretical Study of the Interaction of 1,2-Dithiolene Ligands with the Mg2+ and Ca2+ Aquacations: Electronic, Geometric and Energetic Analysis

Melengate¹,

Stoyanov²,

Quattrociocchi³

et al. 2017

J. Braz. Chem. Soc.

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The B3LYP/6-311++G (d,p) 2+ (M = Mg or Ca) aquacations. Two series of ligands are studied: one with a phenyl ring directly bonded to the S interacting atoms and the other with a substituted ethylene (>C=C<) bonded to the two sulfide groups. These ligands present substituents with distinct induction and resonance electronic donor/acceptor effects. Fundamental characteristics, such as geometry, charges and energy of the complexed aquacations and isolated ligands, are analyzed and rationalized to correlate with the substituents effects and the metal-ligand affinity. The thermodynamic results, energy decomposition analysis (EDA) and natural bond order (NBO) show the chelate effect has an important contribution to complex stabilization and leading to an enhanced knowledge of the metal-dithiolene interaction and coordination affinity between the alkaline earth metals and sulfured ligands.

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Design of Molecular Building Blocks for the Development of Nickel(II)-Chelating Agents

et al. 2017

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The affinity of the pentaaqua Ni 2 + cation for 16 neutral ligands with distinct functional groups was analyzed with the DFT method. The metal-ligand binding strength was calculated by the interaction enthalpy and Gibbs free energy for the exchange of a water molecule from the [Ni(H 2 O) 6 ] 2 + by a neutral ligand. Geometrical, electric and energetic features of the isolated ligands and the complexes were correlated with the intensity of binding. All the substitution enthalpies and Gibbs free energies are negative, showing exothermic and spontaneous processes. The affinity order is P=O > C=N > C=S > C=O > CÀN > CÀS > CÀO ligands. The EDA calculation reveals that the ionic and the covalent terms are both important in determining the interaction order strength. The electrostatic term is the most relevant for modulating the metal cation interaction. The electric nature of each ligand dictates the metal-ligand bonding strength. Ligands containing the phosphate group have the strongest interaction with the Ni 2 + aquacation and are indicated to be the structural anchoring blocks of chelation agents for aquatic resources decontamination.[a] D.

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Computational study of the interaction between the [Pb(H2O)3]2+ cation and ligands containing oxygen, nitrogen and sulfur donor atoms

Cited by 11 publications

References 57 publications

Study of the Elusive Hydration of Pb²⁺from the Gas Phase to the Liquid Aqueous Solution: Modeling the Hemidirected Solvation with a Polarizable MCDHO Force-Field

Study of the Elusive Hydration of Pb²⁺from the Gas Phase to the Liquid Aqueous Solution: Modeling the Hemidirected Solvation with a Polarizable MCDHO Force-Field

Theoretical Study of the Interaction of 1,2-Dithiolene Ligands with the Mg2+ and Ca2+ Aquacations: Electronic, Geometric and Energetic Analysis

Design of Molecular Building Blocks for the Development of Nickel(II)-Chelating Agents

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Computational study of the interaction between the [Pb(H2O)3]2+ cation and ligands containing oxygen, nitrogen and sulfur donor atoms

Cited by 11 publications

References 57 publications

Study of the Elusive Hydration of Pb2+from the Gas Phase to the Liquid Aqueous Solution: Modeling the Hemidirected Solvation with a Polarizable MCDHO Force-Field

Study of the Elusive Hydration of Pb2+from the Gas Phase to the Liquid Aqueous Solution: Modeling the Hemidirected Solvation with a Polarizable MCDHO Force-Field

Theoretical Study of the Interaction of 1,2-Dithiolene Ligands with the Mg2+ and Ca2+ Aquacations: Electronic, Geometric and Energetic Analysis

Design of Molecular Building Blocks for the Development of Nickel(II)-Chelating Agents

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Study of the Elusive Hydration of Pb²⁺from the Gas Phase to the Liquid Aqueous Solution: Modeling the Hemidirected Solvation with a Polarizable MCDHO Force-Field

Study of the Elusive Hydration of Pb²⁺from the Gas Phase to the Liquid Aqueous Solution: Modeling the Hemidirected Solvation with a Polarizable MCDHO Force-Field