Infopaket

Quantum chemical research in polymer chemistry

ВБ 7.01

Вибіркова дисципліна для ОП

Second

2021/2022

2 Semester

3

P2. Deeply understand basic facts, concepts, principles and theories related to subject area of the master's program, use them to solve complex problems and tasks as well as conduct research in the relevant field of chemistry. P5. To know the methods of computer modeling of the structure, parameters and dynamics of chemical systems. P9. Collect, evaluate and analyze data needed to solve complex chemistry tasks using appropriate data analysis methods and tools. P13. Analyze scientific problems and provide their solutions at the abstract level by decomposing them into components that can be investigated separately.

Full-time form

1 To know general, organic, polymer, physical and photochemistry at the bachelor's level, majoring in "Chemistry". 2. Possess the skills of working on a personal computer at the bachelor's level, majoring in "Chemistry". 3. Have the skills to search for information in scientific literature. 4. Know the special course "Modern methods of compound research"

In the course "Quantum-chemical research in polymer chemistry" examples of comparison of experimental spectral data of compounds and the results of their computer modeling by quantum-chemical semi-empirical and non-empirical methods are considered. The computer programs, methods and bases of quantum-chemical calculations necessary for simulating the spectra of organic compounds and polymers are considered. Examples of using these programs in each specific case are given.

1. Kolendo O.Yu. Computer modeling of organic compounds and polymers. Kyiv, VOC "Kyiv University", 2017, 80 p. 2. Young D. MOPAC Computational Chemistry / D. Young. - Wiley-Interscience. - 2001. Appendix A. A.3.2 - P. 342. 3. J.J.P. Stewart // Journal of the American Chemical Society. - 1985. - V.107 (13). – P. 3902. 4. Stewart J. Optimization of parameters for semiempirical methods I. Method / J.J.P. Stewart // J. Comput. Chem. - 1989. - V.10 (2). - P. 209. 5. Levine, Ira N. (1991). Quantum Chemistry. Englewood Cliffs, New Jersey: Prentice Hall. pp. 455–544. ISBN 978-0-205-12770-2. 6. Leach, Dr Andrew (2001-01-30). Molecular Modeling: Principles and Applications (2 ed.). Harlow: Prentice Hall. ISBN 9780582382107. 7. Cramer, Christopher J. (2002). Essentials of Computational Chemistry. Chichester: John Wiley & Sons, Ltd. pp. 232. ISBN 978-0-471-48552-0.

Сombination of lectures and practical exercises

Semester control includes homework, tests and defense of practice work. The evaluation is based on a 100-point system. The maximum / minimum number of points that can be obtained by a student during the semester assessment is 80 points / 48 points. The final evaluation is conducted in the form of a test. The maximum / minimum number of points that can be obtained by a student on a credit of 20 points / 12 points.

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