SubjectsSubjects(version: 950)
Course, academic year 2019/2020
Quantum Organic Chemistry - D110013
Title: Kvantová organická chemie
Guaranteed by: Department of Organic Chemistry (110)
Faculty: Faculty of Chemical Technology
Actual: from 2017 to 2021
Semester: winter
Points: winter s.:0
E-Credits: winter s.:0
Examination process: winter s.:
Hours per week, examination: winter s.:0/0, other [HT]
Capacity: unknown / unknown (unknown)
Min. number of students: unlimited
Language: Czech
Teaching methods: full-time
Teaching methods: full-time
For type:  
Note: course is intended for doctoral students only
Guarantor: Böhm Stanislav doc. Ing. CSc.
Krupička Martin Ing. Ph.D.
Examination dates   Schedule   
Annotation -
Last update: BOHM (24.04.2014)
Exploring chemistry with electronic structure methods
Aim of the course -
Last update: BOHM (24.04.2014)

Students will be able to :

understand and employ basic terms of quantum chemistry

find optimum geometry of organic compounds and transition states

use various methods of computational chemistry

predict (on the basis of quantum-chemical calculations) the course of chemical reactions and various spectra of organic compounds

Literature -
Last update: Cibulka Radek prof. Ing. Ph.D. (04.09.2015)

R: Zahradník R., Polák R.: Základy kvantové chemie. (druhé vydání)

A: Fleming I.: Hraniční orbitaly a reakce v organické chemii, SNTL 1983.

A: Atkins P. W., Friedman R. S.: Molecular Quantum Mechanics,3rd, 4th edition, Oxford Uni. Press, 2005.

Learning resources -
Last update: BOHM (24.04.2014)

Lectures on CD

Syllabus -
Last update: BOHM (24.04.2014)

1. Quantum-chemical description of molecules, prediction of molecular characteristics

2. LCAO approximation, Z-matrix, base of AO

3. Reaction hypersurface - minimum, TS

4. Symmetry of molecules, strategy of finding of TS, reaction coordinates

5. Wilson’s analysis, kinetic and thermodynamic control of reaction

6. Calculations of thermodynamics and kinetics characteristics of chemical reactions

7. Semiepirical method, overview, computational programs

8. Non-empirical method, overview, computational programs

9. Correlation energy, configuration interaction

10. Theory of prediction of UV and IR spectrum

11. Chemical reaction in ground state

12. Symmetry of MO, electrocyclic reaction, sigmatropic rearrangements

13. Chemical reaction in excited states, multiplicity of states

14. Interconversion of energy states

Registration requirements -
Last update: BOHM (24.04.2014)

Organic Chemistry II, Physical Chemistry II

Course completion requirements -
Last update: Cibulka Radek prof. Ing. Ph.D. (10.05.2014)

It is compulsory to pass written examination test with the result at least 50%, and finally to pass successfuly the oral examination.

Coursework assessment
Form Significance
Oral examination 100