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Course Information

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C7410 Structure and Reactivity

Faculty of Science
autumn 2012

Extent and Intensity

2/0/0. 2 credit(s) (fasci plus compl plus > 4). Recommended Type of Completion: zk (examination). Alternate Types of Completion: k (colloquium).

Teacher(s)

prof. RNDr. Petr Klán, Ph.D. (lecturer)

Supervisor

prof. RNDr. Petr Klán, Ph.D.
Department of Chemistry - Chemistry Section - Faculty of Science
Contact Person: prof. RNDr. Petr Klán, Ph.D.
Dodavatelské pracoviště: Department of Chemistry - Chemistry Section - Faculty of Science

Timetable

Mon 9:00–10:50 A8-309

Prerequisites

(( C1020 General Chemistry && C2021 Organic Chemistry I &&( C3022 Organic Chemistry II/1 || C3050 Organic Chemistry II )&&( C4660 Basic Physical Chemistry || C3140 Physical Chemistry I || C3401 Physical Chemistry I )&&( C4020 Advanced Physical Chemistry || C4402 Physical Chemistry II ))&& NOW ( C7415 Structure and Reactivity ))|| SOUHLAS
organic chemistry, physical chemistry, physics

Course Enrollment Limitations

The course is also offered to the students of the fields other than those the course is directly associated with.

Fields of study the course is directly associated with

Organic Chemistry (programme PřF, N-CH)
Macromolecular Chemistry (programme PřF, D-CH)

Course objectives

The main objective of the course is to provide an information about the relationship between the structure of organic compounds and their chemical reactivity. Different ways of chemical activation and the courses of the ractions are discussed.

Syllabus

1. Structure and reactivity relationship. Calibration points in chemistry. Inner parameters of the structure and its deformations. Physical properties caused by (a) geometry of nuclei, (b) electron density and its change. Activation and driving force of the chemical reactions. 2. Theory of molecular orbitals. Hückel approximation. 3. Stability of molecules. Thermodynamic additive calculations. Conformations of acyclic and cyclic hydrocarbons. Heteroatom effects. Hyperconjugation. Anomeric effect. 4. Aromaticity a antiaromaticity. Aromatic ions and dipoles. Aromaticity of the transition state in the pericyclic reactions. 5. Non-covalent interactions and solvent effects. Solutions. Hughes-Ingold principles. H-bonding. Hydrophobic effect. Molecular recognition. 6. Proton transfer. Acid-base equilibria. 7. Chemical kinetics and reactivity. HSAB. Nucleophiles and electrophiles. Rate constants. Hammond and Curtin-Hammond principles. Driving force of the reactions. 8. Thermodynamics and kinetics - the tools to study chemical reactions. LFER. Hammett equation. Taft equation. QSAR. Kinetic isotope effects. Entropy vs. enthalpy. 9. Catalysis. Transition metal catalysis. Heterogeneous catalysis. Enzymatic catalysis. Brönsted catalysis. 10. Electron transfer. Marcus equation. 11. Photochemistry and photophysics. 12. Non-classical activation of chemical reactions. Spin chemistry. Magnetic field effects. Microwave chemistry. Sonochemistry.

Literature

required literature

E. V. Anslyn, D. A. Dougherty: Modern Physical Organic Chemistry. University Science Books, Kausalito, California 2005. ISBN 1-891389-9

not specified

O. Exner: Korelační vztahy v organické chemii. SNTL, Praha 1981
O. Exner: Struktura a fyzikální vlastnosti organických sloučenin. SNTL, Praha 1985.
I. Fleming: Hraniční orbitaly a reakce v organické chemii. SNTL, Praha 1983.
F. A. Carey, R. J. Sundberg: Advanced Organic Chemistry, 3rd edition, Part A: Structure and Mechanisms. Plenum Press, New York, 1993.

Teaching methods