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- 工学院，物質理工学院，環境・社会理工学院共通科目
- Liberal arts and basic science courses
- First-Year Courses
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School of Environment and Society
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- Common courses
- Liberal arts and basic science courses
- Academic unit or major
- Undergraduate major in Chemistry
- Instructor(s)
- Takaya Jun Ando Yoshio Miyanaga Akimasa Kuwano Satoru
- Class Format
- Exercise (Face-to-face)
- Media-enhanced courses
- Day/Period(Room No.)
- Tue1-2(南4号館３階, 情報ネットワーク演習室第２演習室)
- Group
- -
- Course number
- CHM.A302
- Credits
- 1
- Academic year
- 2022
- Offered quarter
- 4Q
- Syllabus updated
- 2022/4/20
- Lecture notes updated
- -
- Language used
- Japanese
- Access Index
-
Course description and aims
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.
Student learning outcomes
Through the series of exercises, students learn about the basis of computational study for organic compounds and reactions.
Keywords
DFT calculation
Transition state
Conformational analysis
Spartan
Gaussian
Competencies that will be developed
| ✔ Specialist skills | Intercultural skills | Communication skills | ✔ Critical thinking skills | ✔ Practical and/or problem-solving skills |
Class flow
Introduction lecture, and exercise using computer system is followed.
Attendance is taken in every class.
Course schedule/Required learning
| 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 UV spectra 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 of bond dissociation energy and pKa | Exercise problems are given in this class. |
| Class 5 | Calculation for a global minimum conformation of organic compounds | Exercise problems are given in this class. |
| Class 6 | Calculation of unstable reaction intermediates 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. |
Out-of-Class Study Time (Preparation and Review)
To enhance effective learning, students are encouraged to spend approximately 100 minutes preparing for class and another 100 minutes reviewing class content afterwards (including assignments) for each class.
They should do so by referring to textbooks and other course material.
Textbook(s)
Not specified
Reference books, course materials, etc.
Supplemental materials are given in the class.
Assessment criteria and methods
Students’ course scores are based on reports with and exercise problems (ca. 75%) and also attendance (ca. 25%).
Related courses
- CHM.D201 ： Organic Chemistry I
- CHM.D202 ： Organic Chemistry II
- CHM.D301 ： Organic Chemistry III
- CHM.D331 ： Organic Synthesis
Prerequisites (i.e., required knowledge, skills, courses, etc.)
The following basic knowledge and skills are helpful for this class:
1. Organic Chemistry
2. Crystal Chemistry
3. Having a login account of TSUBAME
