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2016　Exercise in Computational Chemistry and Chemical Information

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Academic unit or major
Chemistry
Instructor(s)
Ohmori Ken  Eguchi Tadashi  Uekusa Hidehiro  Kudo Fumitaka  Takaya Jun  Ando Yoshio  Takikawa Hiroshi  Sase Shohei  Miyanaga Akimasa  Takahashi Kohei  Ueno Kyouko 
Class Format
Exercise     
Media-enhanced courses
Day/Period(Room No.)
Tue1-2(南4号館3階第1演習室)  
Group
-
Course number
ZUC.A330
Credits
2
Academic year
2016
Offered quarter
3-4Q
Syllabus updated
2017/1/11
Lecture notes updated
-
Language used
Japanese
Access Index

Course description and aims

This course facilitates students' understanding of computational organic chemistry and how to get useful information about chemical compounds and reactions.

Student learning outcomes

At the end of this course, students will be able to have an understanding of the general concept of computational organic chemistry and acquire the ability to use the chemical database, i.e. SciFinder Scholar.

Keywords

computational chemistry
Spartan
calculation
SciFinder
database

Competencies that will be developed

✔ Specialist skills Intercultural skills Communication skills Critical thinking skills ✔ Practical and/or problem-solving skills

Class flow

Towards the end of class, students are given exercise problems related to what is taught on that day to solve.

Course schedule/Required learning

  Course schedule Required learning
Class 1 Introduction of chemical database Exercise problems are given in this class.
Class 2 How to use the SciFinder Scholar Exercise problems are given in this class.
Class 3 Introduction of computational chemistry Exercise problems are given in this class.
Class 4 Training for building of a chemical structure by Spartan software. Exercise problems are given in this class.
Class 5 Lecture and training to estimate IR of organic compound. Exercise problems are given in this class.
Class 6 Lecture and training to estimate a pKa value of organic compound. Exercise problems are given in this class.
Class 7 Lecture and training to calculate HOMO/LUMO of organic compounds. Exercise problems are given in this class.
Class 8 Lecture and training to calculate electrostatic potential map of organic compounds. Exercise problems are given in this class.
Class 9 Lecture and training to calculate optimized structures of organic compounds. Exercise problems are given in this class.
Class 10 Lecture and training to estimate rotational barrier of C-C single bond in organic compounds. Exercise problems are given in this class.
Class 11 Lecture and training to calculate a optimized structure of bromonium intermediate. Exercise problems are given in this class.
Class 12 Lecture and training to calculate a transition state of Diels–Alder reaction. Exercise problems are given in this class.
Class 13 Lecture and training to calculate a transition state of radical cyclization. Exercise problems are given in this class.
Class 14 Lecture and training to calculate a transition state of Cope reaction. Exercise problems are given in this class.
Class 15 Lecture and training to calculate a transition state for other organic reactions. Exercise problems are given in this class.

Textbook(s)

None required

Reference books, course materials, etc.

None required

Assessment criteria and methods

Report

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.)

Students require the following knowledge and skills:
1. Organic chemistry
2. General organic reactions
3. Having a login account of Tsubame.

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