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

Study of the D?Sb (D = O, S) Transannular Interaction in Sb-Monohalogenated Dibenzostibocines ? An E...

Synthesis and Spectroelectrochemical Studies of Mixed Heteroleptic Chelate Complexes of Ruthenium(II...

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

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

Mild Oxidation of C?C Bonds of Benzoiridacycles

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

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

Study on the intramolecular transannular chalcogentin interactions in dithiastannecine compounds.

Pyrite?Arsenopyrite Galvanic Interaction and Electrochemical Reactivity

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