Análisis topológico de la densidad electrónica a lo largo de la coordenada de reacción para la reacción de protonación de eteno sobre un cluster de zeolita.

ZALAZAR, M. F.; PERUCHENA, N. M.

La Plata - Argentina

Congreso; XV Congreso Argentino de Catálisis – VI Congreso de Catálisis del MERCOSUR.; 2007

Centro de Investigación y Desarrollo en Ciencias Aplicadas-Dr. Jorge J. Ronco-CINDECA, el Comité Nacional de Catálisis-CONACA, el Consejo Nacional de Investigaciones Científicas y Técnicas-CONICET y la Universidad Nacional de La Plata-UNLP

In this work a topological analysis of electronic charge density whitin the framework of Atoms in Molecules Quantum Theory QTAIM is presented for a number of points throughout the intrinsic reaction coordinate IRC in ethene protonation reaction by acidic zeolitic cluster. Variations of the local properties of the electronic density and a series of integrated properties over the atomic basins (atomic net charge, atomic energy and atomic volume) are analyzed exhaustively along the reaction coordinate. Our results, at DFT/B3LYP/6-31++G **/B3LYP/6-31G ** correlated level, explain the breakage and formation of the chemical bonds for the reaction in study and characterize the interactions between atoms involved in the reaction site.