PřF:C6380 Mathemat.Models for Org.Chem. - Course Information

C6380 Mathematical Models for Organic Chemistry

Extent and Intensity

1/0/0. 1 credit(s) (fasci plus compl plus > 4). Recommended Type of Completion: k (colloquium). Other types of completion: zk (examination).

Teacher(s)

prof. RNDr. Jaroslav Koča, DrSc. (lecturer)

Guaranteed by

prof. RNDr. Jaroslav Koča, DrSc.
Chemistry Section – Faculty of Science

Prerequisites

It is expected that the student will be well trained in the very basic organic chemistry.

Course Enrolment Limitations

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

fields of study / plans the course is directly associated with

• Analytical Chemistry (programme PřF, D-CH) (2)
• Analytical Chemistry (programme PřF, M-CH)
• Inorganic Chemistry (programme PřF, D-CH) (2)
• Inorganic Chemistry (programme PřF, M-CH)
• Biochemistry (programme PřF, D-CH) (2)
• Biochemistry (programme PřF, M-CH)
• Physical Chemistry (programme PřF, D-CH) (2)
• Physical Chemistry (programme PřF, M-CH)
• Macromolecular Chemistry (programme PřF, D-CH) (2)
• Environmental Chemistry (programme PřF, D-CH) (2)
• Environmental Chemistry (programme PřF, M-CH)
• Macromolecular Chemistry (programme PřF, M-CH)
• Mathematical Biology (programme PřF, M-BI)
• Organic Chemistry (programme PřF, D-CH) (2)
• Organic Chemistry (programme PřF, M-CH)
• Organic Chemistry (programme PřF, N-CH)
• Upper Secondary School Teacher Training in Chemistry (programme PřF, M-CH)
• Upper Secondary School Teacher Training in Chemistry (programme PřF, M-SS)

Course objectives

Basic notions of graph theory which are of interest in models of organic chemistry. Chemical graphs and matrices. Elementary electronic processes. Chemical and reaction distance. Principle of minimal chemical distance (PMCD). Canonical numbering of a chemical graph. Synthon model of organic chemistry. Valence states of atoms and their interconversions. Mathematical model of a synthon. Elementary electronic processes on synthons. Family of isomeric synthons (FIS). Synthon precursors/successors. FIS and organic synthesis.

Syllabus

• 1. Basic notions of graph theory which are of interest in models of organic chemistry. 2. Graphs as mathematical structures. Oriented graphs. 3. Adjacency matrix, paths in graphs. 4. Isomorphism of graphs, canonical numbering of graphs. 5. Basic tasks in graph theory. 6. Chemical graphs. 7. Chemical matrices. 8. Elementary electronic processes. Chemical and reaction distance. Principle of minimal chemical distance (PMCD). 9. Synthon model of organic chemistry. Valence states of atoms and their interconversions. 10. Atomic couples and their interconvesrions. 11. Mathematical model of a synthon. Elementary electronic processes on synthons. 12. Family of isomeric synthons (FIS). Synthon precursors/successors. 13. FIS and organic synthesis.

Literature

• HLADKÁ, Eva, Jaroslav KOČA and Milan KRATOCHVÍL. The Synthon Model and the Program PEGAS for Computer Assisted Organic Synthesis. Top. Cur. Chem. Springer-Verlag, Berlin. Berlin: Springer-Verlag, 1993, vol. 166, No 1, p. 121-197. ISSN 0340-1022. info
• KOČA, Jaroslav. Synthon Model of Organic Chemistry and Synthesis Design. Edited by G. Berthier. Berlin: Springer-Verlag, 1989, 207 s. ISBN 3540509321. info

Assessment methods (in Czech)

Kurs je kompozicí 14 jednohodinových nebo 7 dvouhodinových přednášek. Předmět je zakončen zkouškou nebo kolokviem.

Language of instruction

Czech

Further comments (probably available only in Czech)

The course is taught annually.
The course is taught: every week.

Teacher's information

http://www.chemi.muni.cz/~jkoca/#TEACHING MATERIAL

• Enrolment Statistics (Spring 2003, recent)
  
• Permalink: https://is.muni.cz/course/sci/spring2003/C6380