As ab initio and DFT calculations have become a standard tool for the organic chemist, providing quantitative predictions of chemically meaningful accuracy (i.e., within a few kcal mol–1), modern chemists tend to become oblivious to the merits of simple Hückel theory. That is a mistake. Guidelines leading one to decide, what reaction path should be explored by quantitative theory and which molecular structures promise to deliver a desired property are still needed. HMO theory remains useful because it provides a lucid language to interpret the results of black-box ab initio calculations and to make predictions of trends in ground and excited state chemistry on the basis of back-of-the-envelope considerations (perturbation theory).
Following a brief historical introduction and a short reiteration of the basics of HMO and perturbation theory, practical examples will be discussed.
St 2.5. 2012, 15:00–16:50
St 3.5. 2012, 10:00–11:50
posluchárna K8M309, pavilion A8 (kampus Bohunice)