2022 Exercise in Computational Chemistry and Chemical Information 2

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Academic unit or major
Undergraduate major in Chemistry
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)  
Course number
Academic year
Offered quarter
Syllabus updated
Lecture notes updated
Language used
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.


DFT calculation
Transition state
Conformational analysis

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.


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

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