2021 Faculty Courses School of Science Undergraduate major in Chemistry
Exercise in Computational Chemistry and Chemical Information 2
- Academic unit or major
- Undergraduate major in Chemistry
- Instructor(s)
- Jun Takaya / Yoshio Ando / Akimasa Miyanaga / Kohei Takahashi / Satoru Kuwano
- Class Format
- Exercise
- Media-enhanced courses
- -
- Day of week/Period
(Classrooms) - 1-2 Tue (南4号館３階情報ネットワーク演習室第２演習室)
- Class
- -
- Course Code
- CHM.A302
- Number of credits
- 010
- Course offered
- 2021
- Offered quarter
- 4Q
- Syllabus updated
- Jul 10, 2025
- Language
- Japanese
Syllabus
Course overview and goals
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.
Course description and aims
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
- 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/Objectives
| Course schedule | Objectives | |
|---|---|---|
| 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. |
Study advice (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.
Evaluation methods and criteria
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
The following basic knowledge and skills are helpful for this class:
1. Organic Chemistry
2. Crystal Chemistry
3. Having a login account of TSUBAME