Probing local reactivity at the atomic scale
Joakim Halldin STENLID
Department of Physics, Stockholm University, Stockholm, Sweden
Lundi 18 Novembre 2019, 11h00
bibliothèque LCT, tour 12 - 13, 4ème étage
The ability to make swift and reliable predictions of chemical interaction behavior and reactivity lies at the heart of the chemical science. This presentation will examine the performance of a series of DFT-based ground-state properties for the estimation of global and local electrophilicity/nucleophilicity. Examples are taken from molecular reaction theory including conjugate addition and aromatic substitution, as well as from materials science with emphasis on heterogeneous catalysis of transition metal and transition metal oxide nanoparticles and surfaces. Comparisons are made to both experimental and computational data, highlighting the ability of the approach to predict regioselectivity, distinguish between hard and soft interactions, as well as reproducing reaction trends. Future directions for the efficient screening of new catalytic materials will be discussed.