2017 Exercise in Computational Chemistry and Chemical Information 2

Font size  SML

Register update notification mail Add to favorite lecture list
Academic unit or major
Undergraduate major in Chemistry
Instructor(s)
Uekusa Hidehiro  Ohmori Ken  Sekine Akiko  Ueno Kyouko  Eguchi Tadashi  Kudo Fumitaka  Takaya Jun  Ando Yoshio  Takikawa Hiroshi  Sase Shohei  Miyanaga Akimasa  Takahashi Kohei 
Course component(s)
Exercise
Day/Period(Room No.)
Tue1-2(南4号館情報ネットワーク第2演習室)  
Group
-
Course number
CHM.A302
Credits
1
Academic year
2017
Offered quarter
4Q
Syllabus updated
2017/3/17
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

Competencies that will be developed

Intercultural skills Communication skills Specialist 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 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.

Textbook(s)

Not specified

Reference books, course materials, etc.

Not specified. 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

Page Top