To learn both orgnometallic chemistry and DFT calculation.

Undergraduate level inorganic/organic chemistry.

1) Project Abstract: 10%
2) Final Project: 25%
4) Mid-term: 30%
5) Homework (only DFT): 10%
6) Chapter Review (Presentation: 22 min talk + 3 min Q&A): 25%

EXAM:
One Mid-term (computation and reactions)

PROJECT:
There will be one project in this course. Only English is allowed.
Project abstracts: Each student will submit one page of computation plans to Eunsung by the end of Week 8 via e-mail.
Final project: Each student will submit 2~4 pages of final report (JACS communication format) based on your computation results to Eunsung by 6 pm Dec. 20th via e-mail. More detailed information will be distributed in the class.

Recommended books for reading (No required textbook for the class)

Exploring Chemistry with Electronic Structure Methods
Organotransition Metal Chemistry: From Bonding to Catalysis by John Hartwig
Espenson, James, H. “Chemical Kinetics and Reaction Mechanisms” 2nd Edition. ISBN 0072883626 (available in the library)
Tobe, Martin L.; Burgess, John “Inorganic Reaction Mechanisms” (available in the library)
Jordan, Robert B. “Reaction Mechanisms of Inorganic and Organometallic Systems” 3rd Edition. (Library) (available in the library)
Wilkins, Ralph G. “Kinetics and Mechanisms of Reactions of Transition Metal Complexes” 2nd Edition. (Library) (available in the library)

LECTURES:
Lectures meet on Tuesday and Thursday from 11:00 AM –12:15 PM in room 106, located in the chemistry building.

Week 1. Inorganic and Organometallic Reactions/General Information
Week 2. Ligand Substitution
Week 3. Oxidative Addition/Reductive Elimination
Week 4. sigma-Bond Metathesis/Migratory Insertion
Week 5. Attack on Coordinated Ligands/Reactions of Carbenes/Metallocycles
Week 6. Coupling of Unsaturated Ligand
Week 7. Project discussion
Week 8. Project Abstracts and a Mid-term
Week 9. Key Reactions and their Mechanism I (Nov. 1st & Nov. 3rd)
Week 10. Key Reactions and their Mechanism II (Nov. 8th & Nov. 10th)
Week 11. Chapter review (Nov. 15th & 17th)
Week 12. Chapter review (Nov. 22th & 24th)
Week 13. Chapter review (Nov. 29th & Dec. 1st)
Week 14. Chapter review (Dec. 6th & Dec. 8th)
Week 15. Final project discussion (Dec. 13th & 15th)
Week 16. Final Project submission (6 pm Dec. 20th)

&
Week I. Optimization Calculation using DFT
Week II. Frequency Calculation using DFT
Week III. Analysis of Output Files/Cluster
Week IV. Calculation of Transition States/Calculation in Gas Phase
Week V. Simulation of Spectroscopic Data (IR, UV, NMR, etc)
Week VI. Figures and MOs/Some Stuffs to Know about DFT

This is a graduate level course but I strongly recommend senior undergraduate students to take this class, who especially are interested in synthetic chemistry. This class will cover basic inorganic/organometallic chemistry with emphasis on the understanding of reaction kinetics/mechanisms using a practical computation program as well as other basic spectroscopic information. The first half of the class (before Week 8) will be individual trainings for students to be familiar with computation. Therefore, students will be asked to bring their personal laptops in the class. As I teach the computation on a person-to-person basis, class attendance will be one of the most important factors to evaluate students. Only pre-approved absence will be allowed. Limited students can audit the class due to the computing resources (computer clusters).

The lecture will be given in English.