Indices de reactividad y selectividad para caracterizar moléculas, clusters y reacciones químicas

Potential energy surface is a key concept in the application of electronic structure methods to the study of molecular structure, properties and reactivities, however its determination imply a high computational cost. The aim of this work is to apply the concepts and principles based upon Density Functional Theory to the study of molecules, chemical reactions and copper clusters and to propose theoretical models of chemical reactivity from the calculation of specific portions of the potential energy surface. It is shown that principles of chemical reactivity and descriptors based on DFT are operative for characterizing and rationalizing the electronic properties of molecular systems and reactions. The conceptual classical model in which a reaction proceeds from one energy minimum to another via an intermediate maximum, together with the Principles of Maximun Hardness and Minimum Polarizability provide the necessary elements to discuss the activation and relaxation processes in terms of the activation chemical potential and chemical hardness. On the other hand the Sanderson's geometric equalization principle for electronegativity has been used to derive expressions for molecular hardness and its derivative, in this context, a new scheme for obtaining molecular properties from the isolated fragments is proposed with results that are in excellent agreement with others addition schemes. The formation reactions of copper clusters have been studied from the available experimental data of binding energy and DFT-descriptors and very useful relationship between energy and electronic properties are proposed to characterize the growth pattern of copper clusters.

Grantor dc:publisher

Universidad de Chile

Year dc:date.issued

2003

Author dc:creator

• Jaque Olmedo, Pablo Cesar

Advisor dc:contributor.advisor

• Toro Labbé, Alejandro

• Reactividad química
• Reacciones químicas

Statement dc:rights

• Attribution-NonCommercial-NoDerivs 3.0 United States

Licence dc:rights.uri

• http://creativecommons.org/licenses/by-nc-nd/3.0/us/

Language dc:language.iso

es

Repository record dc:identifier.uri

https://repositorio.uchile.cl/handle/2250/192174

OAI identifier oai:identifier

oai:repositorio.uchile.cl:2250/192174