IC077 Hückel MO-theory

Faculty of Science
Spring 2012
Extent and Intensity
1/0/0. 1 credit(s) (plus extra credits for completion). Recommended Type of Completion: z (credit). Other types of completion: k (colloquium).
Prof. Jakob Wirz (lecturer), prof. RNDr. Petr Klán, Ph.D. (deputy)
Guaranteed by
prof. RNDr. Petr Klán, Ph.D.
Department of Chemistry - Chemistry Section - Faculty of Science
Supplier department: Department of Chemistry - Chemistry Section - Faculty of Science
Course Enrolment Limitations
The course is offered to students of any study field.
Course objectives
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.
Language of instruction
Further comments (probably available only in Czech)
Study Materials
The course is taught: in blocks.

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