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


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


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

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

Hypervalence at tin(IV) by transannular bonding of sulfur in an eight-membered ring: The case of dib...

Mild Oxidation of C?C Bonds of Benzoiridacycles

Synthesis, characterization and crystal structures of dipyridyl-N-methylimine and cloro-bis (N,N?-2,...

Study on the intramolecular transannular chalcogentin interactions in dithiastannecine compounds.

Synthesis and crystal structure of the N-8-(diphenyl-hydroxy-2-aminomethylpyridine)borane

Structural Studies by NMR and X-Ray Crystallography of N-(p-Toluenesulfonyl)-Amino Acids

Pentacoordination at Germanium by Transannular Bonding of Sulfur or Oxygen in an Eight-Membered Ring...

Pyrite?Arsenopyrite Galvanic Interaction and Electrochemical Reactivity

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