PřF:IC077 Hückel MO-theory - Course Information
IC077 Hückel MO-theoryFaculty of Science
- 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.
- Enrolment Statistics (recent)
- Permalink: https://is.muni.cz/course/sci/spring2012/IC077