C6380 Mathematical Models for Organic Chemistry

Faculty of Science
Spring 2005
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
there are 25 fields of study the course is directly associated with, display
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
The course is also listed under the following terms Spring 2008 - for the purpose of the accreditation, Spring 2000, Spring 2001, Spring 2002, Spring 2003, Spring 2004, Spring 2006, Spring 2007.
  • Enrolment Statistics (Spring 2005, recent)
  • Permalink: https://is.muni.cz/course/sci/spring2005/C6380