Jarny cyklus Chemickych horizontov 2012 pokračuje mimoriadnou prednáškou:
prof. Florent LOUIS
How to Predict Theoretical Quantitative Thermokinetic Parameters?
Application to Halogenated Systems of Atmospheric Interest
v stredu 6. juna 2012, o 14.00 h.
v Prezentačnom centre AMOS Prírodovedeckej Fakultry UK v Mlynskej doline
The abstraction of hydrogen atoms by hydroxyl radicals is the determining factor in the tropospheric lifetimes of most saturated organic compounds, including halogenated species containing one or more C-H bonds. In describing the energetics and kinetics of halocarbons in the atmosphere, the use of efficient and reliable computational chemistry tools can be very helpful, not only in order to shed some light in the observed reactivity trends but also in the prediction of thermokinetic data for which no experimental data are available.
Our focus is mainly directed to the use of computationally methods that could be used on a routine basis by both experimentalists and computational chemists so that a reliable quantitative picture of the kinetics can be obtained. In this talk, we will emphasize how to address and solve the different problems that can be encountered in the prediction of rate constants.
Most of the obtained data were used to provide optimized versions of the corresponding binary and ternary systems based on a CALPHAD-type assessment. They have been or will be incorporated in the Final Reports of the COST Actions and thus be available in the open literature.