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2023　Computational Molecular Chemistry(Structual Organic Chemistry)

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Academic unit or major
Undergraduate major in Chemical Science and Engineering
Instructor(s)
Nagashima Yuki  Fukushima Takanori 
Class Format
Lecture    (Face-to-face)
Media-enhanced courses
Day/Period(Room No.)
Fri3-4(S2-201(S224))  
Group
-
Course number
CAP.O304
Credits
1
Academic year
2023
Offered quarter
3Q
Syllabus updated
2023/7/12
Lecture notes updated
-
Language used
Japanese
Access Index

Course description and aims

[Summary of Lecture] Computational chemistry is an important method to theoretically understand molecular structures and physical properties, and is widely used in the field of modern organic chemistry. These lectures will describe representative computational methods such as molecular dynamics (MD) and density functional theory (DFT). As examples of theoretically obtained results, the properties of π-conjugated compounds will be explained.
[Aim of Lecture] The first half of the lecture course will outline representative computational methods (MD and DFT). The latter half will explain the structural, electronic, and photoexcited state properties of π-conjugated compounds.

Student learning outcomes

[Target of Lecture] Students will acquire the following abilities.
(1) To be able to explain molecular dynamics and density functional theory, which are representative computational chemistry methods.
(2) To be able to explain the characteristics predicted for π-conjugated compounds as representative functional molecules.

Keywords

molecular dynamics, density functional theory, π-conjugated compounds

Competencies that will be developed

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

Class flow

The first three lectures will discribe molecular dynamics and density functional theory, which are representative computational chemistry methods. The latter lectures will discribe conjugated compounds and aromatic compounds, which are representative functional molecules. In the final part of the course, students will exrcise practices to confirm their understanding.

Course schedule/Required learning

  Course schedule Required learning
Class 1 Basics of molecular dynamics Be able to explain the basics of molecular dynamics.
Class 2 Basics of density functional theory (1) Be able to explain the basics of density functional theory.
Class 3 Basics of density functional theory (2) Be able to explain basis functions and functionals.
Class 4 Structures of π-conjugated compounds Be able to explain the structural properties of π-conjugated compounds
Class 5 Electronic properties of π-conjugated compounds Be able to explain the electronic properties of π-conjugated compounds
Class 6 Reactivities of π-conjugated compounds in their excited states Be able to explain the reactivities of π-conjugated compounds in their excited states
Class 7 Practice Be able to answer exercises based on these lectures

Out-of-Class Study Time (Preparation and Review)

To enhance effective learning, students are encouraged to spend approximately 100 minutes preparing for each class and another 100 minutes reviewing each class content afterwards (including assignments).
They should do so by referring to textbooks and other course material.

Textbook(s)

Materials will be distributed in lectures.

Reference books, course materials, etc.

McMurry Organic Chemistry, international edition of 9th revised edition (Cengage Learning) ISBN: 978-4-8079-09148
(Chapters 14, 15, and 30)
構造有機化学 基礎から物性へのアプローチまで ISBN 978-4-8079-0957-5

Assessment criteria and methods

attendance (30%), exercises (70%)

Related courses

  • CAP.B212 ： Organic Chemistry II (Alkenes)
  • CAP.B213 ： Organic Chemistry III (Aromatic Compounds)
  • CAP.B214 ： Organic Chemistry IV (Nucleophilic Substitution)
  • CAP.B315 ： Organic Chemistry V (Carbonyl Compounds)
  • CAP.B316 ： Organic Chemistry VI (Amines)
  • CAP.B211 ： Organic Chemistry I (Alkanes) (Chemical Science and Engineering)

Prerequisites (i.e., required knowledge, skills, courses, etc.)

No prerequisites.

Contact information (e-mail and phone)    Notice : Please replace from "[at]" to "@"(half-width character).

nagashima.y.ae[at]m.titech.ac.jp
fukushima[at]res.titech.ac.jp

Office hours

Make a reservation by an e-mail in advance.

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