This course supports students in understanding the computational studies on organic chemistry, calculating electrostatic potential, HOMO/LUMO, IR of organic molecules and a transition state of organic reactions to understand reaction mechanisms.
Through the series of exercises, students learn about the basis of computational study for organic compounds and reactions.
DFT calculation
Transition state
Conformational analysis
Spartan
✔ Specialist skills | Intercultural skills | Communication skills | ✔ Critical thinking skills | ✔ Practical and/or problem-solving skills |
Introduction lecture, and exercise using computer system is followed.
Attendance is taken in every class.
Course schedule | Required learning | |
---|---|---|
Class 1 | Introduction and exercise for drawing structure of molecule | Exercise problems are given in this class. |
Class 2 | Calculation of IR and pKa value for organic compounds | Exercise problems are given in this class. |
Class 3 | Calculation of HOMO/LUMO and electrostatic potential for organic compounds | Exercise problems are given in this class. |
Class 4 | Calculation for a global minimum conformation of organic compounds and a rotational barrier of a C-C bond | Exercise problems are given in this class. |
Class 5 | Calculation of unstable reaction intermediates | Exercise problems are given in this class. |
Class 6 | Calculation of a transition state for organic reactions | Exercise problems are given in this class. |
Class 7 | Calculation of a transition state for organic reactions | Exercise problems are given in this class. |
Class 8 | Calculation of other chemical properties for organic reactions | Exercise problems are given in this class. |
Not specified
Not specified. Supplemental materials are given in the class.
Students’ course scores are based on reports with and exercise problems (ca. 75%) and also attendance (ca. 25%).
The following basic knowledge and skills are helpful for this class:
1. Organic Chemistry
2. Crystal Chemistry
3. Having a login account of TSUBAME