Producción Científica Profesorado

A theoretical quantum study on the distribution of electrophilicand nucleophilic active sites on Ag(100) surfaces modeled as Finite Clusters



Camacho Mendoza, Rosa Luz

2006

Clara Hilda Rios-Reyes, Rosa Luz Camacho-Mendoza, Luis Humberto Mendoza-Huízar, J. Mex. Chem. Soc. 2006, 50(1), 19-27ISSN 1870-249X


Abstract


A theoretical quantum study on the distribution of electrophilicand nucleophilic active sites on silver surfaces with (100)orientation and modeled as finite clusters is reported. From HartreeFockand Density Functional Theory calculations with theLANL1MB and LANL2DZ basis set, we found that the electrophilicactive sites are extended and they are formed by a group of atoms.The nucleophilic active sites were located on hollow positions. Thenumbers of electrophilic and nucleophilic active sites were 1.86X1014and 5.98X1014 active sites cm-2 respectively



Producto de Investigación




Artículos relacionados

Six-membered ring chelate complexes of Pd(II) and Pt(II) derived from di-(2-pyridyl)pyrimidin-2-ylsu...

cis-Palladium(II) complexes of derivatives of di-(2-pyridyl)methane: Study of the influence of the b...

Ni(II) and Pd(II) organometallic and coordination complexes with a new tridentate N,N,O-donor ligand...

Mild Oxidation of C?C Bonds of Benzoiridacycles

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

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

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

Pyrite?Arsenopyrite Galvanic Interaction and Electrochemical Reactivity

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

Synthesis, characterization, and crystal structures of n-alkyldiorganodithiophosphates RS2P(OC6H4)2