Abstracts Book - IMRC 2018

• SD1-O002
DISCUSSION ON THEORETICAL TOOLS FOR CHARACTERIZING
CHEMICAL REACTIVITY AND REACTION MECHANISMS.
APPLICATION TO CATALYTIC MATERIALS AND REACTIONS.
Alejandro Toro Labbe 1 , Soledad Gutiérrez Oliva 1
1 Pontificia Universidad Catolica de Chile, Departamento de Química Física, Chile.
The study of chemical reactivity and chemical processes are often limited to the
analysis of the thermodynamic and kinetic aspects involved in chemical
transformations, although this approach produce very important and crucial
information it doesnt give a clue on the mechanism that drives the
transformation. In this presentation a broader perspective is introduced to get
more detailed insights on the different issues appearing during a chemical
process. Chemical reactions can be pictured through a sequence of events
involving structural and electronic rearrangements that take the reactants into
products. These chemical events can be identified and, to some extent,
controlled. In this talk we will introduce and discuss new theoretical tools
designed for the characterization of the chemical reactivity of molecules and
materials and for the elucidation of the chemical events that drive the
mechanisms of chemical reactions. Since a minimum description of reaction
mechanism requires the characterization of transition states, we will focus our
attention on activation energies and the crucial new information provided by
energy partition schemes to elucidate the mechanisms of chemical processes.
Applications of these ideas on material science and catalysis will be discussed in
detail.
Acknowledgment:
The authors acknowledge financial support FONDECYT through grant Nº
1181072.
Keywords: Chemical Reactivity, Reaction Mechanisms, Density Functional Theory
Presenting authors email: atola@puc.cl