Producción Científica Profesorado

Activation of Pt?O and Pt?H bonds: DFT studies on adsorption of [Gd(H2O)n]3+ (n = 8?9) with Ptn (n = 3?7) cluster



Camacho Mendoza, Rosa Luz

2014

Activation of Pt?O and Pt?H bonds: DFT studies on adsorptionof [Gd(H2O)n]3+ (n = 8?9) with Ptn (n = 3?7) clusterM. Carmona-Pichardo, R.L. Camacho-Mendoza, L.A. Zarate Hernandez, J. Cruz-Borbolla, Cesar A. González-Ramírez, Thangarasu Pandiyan, N. Jayanthi, Computational and Theoretical Chemistry 1047 (2014) 47?54


Abstract


In this work, ??first-principles?? Born?Oppenheimer Molecular Dynamics (BOMD) simulations were carriedout for the solvation of Gd3+ with water to yield solvated [Gd (H2O)n]3+ (n = 1?9) complexes, and the optimizedstructures were identified by frequency analysis. The second difference in energy (D2E) show that[Gd(H2O)8]3+ is more stable than the other complexes, exhibiting a peak associated with the first solvationshell. The second energy difference for [Gd(H2O)n?Ptm]3+ was also carried and it yields relative highstability for[Gd(H2O)8?Pt5]3+. The interaction of [Gd(H2O)n]3+ (n = 8?9) with Ptn (n = 3?7) clusters showsthat [Gd (H2O)8]3+ adsorbs strongly on the Pt cluster by activating the Pt?H bond (2.55 Å).



Producto de Investigación




Artículos relacionados

Five-membered ring chelate complexes of Ni(II), Pd(II) and Pt(II) derived of di-(2-pyridyl)-N-ethyli...

Synthesis and Crystal Structure of [Te{S(C6H3S)2O}]: A Tetracyclic Tellurium(II) Compound Displaying...

Structural differences in eight- and ten-membered heterocyclic tin compounds displaying transannular...

Synthesis and Relative Stability of a Series of Compounds of Type [Fe(II)(bztpen)X]+, Where bztpen =...

Synthesis and crystal structures of cis-palladium(II) and cis-platinum(II) complexes containing dipy...

Synthesis, Characterisation and Properties of As-Monohalogenated Dibenzoarsocines S(C6H4S)2AsHal (Ha...

Pyrite?Arsenopyrite Galvanic Interaction and Electrochemical Reactivity

Synthesis, characterization and crystal structures of organolead dithiolate compounds displaying tra...

Complexation of the uranyl ion (UO2)2+ with a tetraphenylimidodiphosphinate ligand: the first trinuc...

Mild Oxidation of C?C Bonds of Benzoiridacycles