Computational Molecular Chemistry(Structual Organic Chemistry)

Academic unit or major

Undergraduate major in Chemical Science and Engineering

Instructor(s)

Sergei Manzhos / Takanori Fukushima

Class Format

Lecture (Face-to-face)

Media-enhanced courses

-

Day of week/Period
(Classrooms)

3-4 Fri

Class

-

Course Code

CAP.O304

Number of credits

100

Course offered

2024

Offered quarter

3Q

Syllabus updated

Mar 14, 2025

Language

Japanese

Syllabus

Course overview and goals

[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.

Course description and aims

[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, molecular orbital theory, π-conjugated compounds

Competencies

• 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/Objectives

Study advice (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)

構造有機化学 基礎から物性へのアプローチまで（東京化学同人）ISBN 978-4-8079-0957-5

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（東京化学同人）ISBN 978-4-8079-0957-5

Evaluation methods and criteria

attendance (30%), examination (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

No prerequisites.

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

fukushima[at]res.titech.ac.jp

Office hours

Make a reservation by an e-mail in advance.