SubjectsSubjects(version: 855)
Course, academic year 2019/2020
  
Quantum Organic Chemistry - N110019
Title: Kvantová organická chemie
Guaranteed by: Department of Organic Chemistry (110)
Actual: from 2017
Semester: winter
Points: winter s.:4
E-Credits: winter s.:4
Examination process: winter s.:
Hours per week, examination: winter s.:2/1 C+Ex [hours/week]
Capacity: 8 / 8 (unknown)
Min. number of students: unlimited
Language: Czech
Teaching methods: full-time
Level:  
For type:  
Note: course can be enrolled in outside the study plan
enabled for web enrollment
Guarantor: Böhm Stanislav doc. Ing. CSc.
Krupička Martin Ing. Ph.D.
This subject contains the following additional online materials
Annotation -
Last update: Cibulka Radek prof. Ing. Ph.D. (28.11.2013)
Exploring chemistry with electronic structure methods
Aim of the course -
Last update: Cibulka Radek prof. Ing. Ph.D. (28.11.2013)

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: Böhm Stanislav doc. Ing. CSc. (26.08.2013)

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

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

Learning resources -
Last update: Böhm Stanislav doc. Ing. CSc. (26.08.2013)

Lectures on CD

Syllabus -
Last update: Böhm Stanislav doc. Ing. CSc. (26.08.2013)

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: Böhm Stanislav doc. Ing. CSc. (26.08.2013)

Organic Chemistry II, Physical Chemistry II

Teaching methods
Activity Credits Hours
Účast na přednáškách 1 28
Příprava na přednášky, semináře, laboratoře, exkurzi nebo praxi 1 28
Příprava na zkoušku a její absolvování 1,5 42
Účast na seminářích 0,5 14
4 / 4 112 / 112
Coursework assessment
Form Significance
Oral examination 100

 
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