| Name: |
Applications of Computational Chemistry in Chemistry Research |
| Catalog Number: |
417010Y |
Hours/Credits: |
20/1 |
| Prerequisite(s): |
|
Computational quantum chemistry and its applications |
| Course Description: |
|
After taking the course of “computational quantum chemistry and its applications”, students have known the commonly-used methods in computational quantum chemistry and how to run calculations. The aim of the course is to further raise their ability of applying computational chemistry in their future research. The students majoring in experimental chemistry will know how to use computational chemistry to elucidate experimental phenomena and results and to develop new chemistry. The lecturer will give presentations to introduce his research and the students will be asked to present talks related to computational chemistry and their own research interests. |
| Course Content: |
|
Topics given by lecturer
Chapter 1 Computational study of chemical bonding
Chapter 2 Computational catalyst design
Chapter 3 Computational mechanistic study of catalytic reactions
Talks by students
To be determined on the basis of research fields of students. |
| TextBooks: |
|
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| Reference: |
|
1. Wang, Z. X.; Schleyer, P. V. "Construction principles of "hyparenes": Families of molecules with planar pentacoordinate carbons" Science 2001, 292, 2465-2469.
2. Wang, Z. X.; Schleyer, P. V. " A new strategy to achieve perfectly planar carbon tetracoordination" J. Am. Chem. Soc. 2001, 123, 994-995.
3. Wang, Z. X.; Schleyer, P. V. "Planar hypercoordinate carbons joined: Wheel-shaped molecules with C-C axles" Angew. Chem. Int. Ed. 2002, 41, 4082-4085.
4. Wang, Z. X.; Schleyer, P. V. "The theoretical design of neutral planar tetracoordinate carbon molecules with CC4 substructures" J. Am. Chem. Soc. 2002, 124, 11979-11982.
5. Wang, Z. X.; Schleyer, P. V. "A "sea urchin" family of boranes and carboranes: The 6m+2n electron rule" J. Am. Chem. Soc. 2003, 125, 10484-10485.
6. Huang, F.; Lu, G.; Zhao, L.; Li, H.; Wang, Z.-X. "The Catalytic Role of N-Heterocyclic Carbene in a Metal-Free Conversion of Carbon Dioxide into Methanol: A Computational Mechanism Study" J. Am. Chem. Soc. 2010, 132, 12388-12396.
7. Wu, Y.-B.; Jiang, J.-L.; Zhang, R.-W.; Wang, Z.-X. "Computationally Designed Families of Flat, Tubular, and Cage Molecules Assembled with “Starbenzene” Building Blocks through Hydrogen-Bridge Bonds" Chem.--Eur. J. 2010, 16, 1271-1280.
8. Zhao, L.; Li, H.; Lu, G.; Wang, Z.-X. "Computational design of metal-free catalysts for catalytic hydrogenation of imines" Dalton Trans. 2010, 39, 4038-4047.
9. Lu, G.; Li, H. X.; Zhao, L. L.; Huang, F.; Schleyer, P. V.; Wang, Z. X. "Designing Metal-Free Catalysts by Mimicking Transition-Metal Pincer Templates" Chem.--Eur. J. 2011, 17, 2038-2043.
10. Li, H. X.; Jiang, J. L.; Lu, G.; Huang, F.; Wang, Z. X. "On the "Reverse Gear" Mechanism of the Reversible Dehydrogenation/Hydrogenation of a Nitrogen Heterocycle Catalyzed by a C(p)*Ir Complex: A Computational Study" Organometallics 2011, 30, 3131-3141. |
