Rational design of organocatalysts with a DFT-based conformational search
| Project/Area Number |
15K05431
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Multi-year Fund |
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| Section | 一般 |
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| Research Field |
Organic chemistry
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| Research Institution | Fukuoka Institute of Technology (2017)
Kyushu University (2015-2016) |
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Principal Investigator |
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| Project Period (FY) |
2015-04-01 – 2018-03-31
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| Project Status |
Completed (Fiscal Year 2017)
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| Budget Amount *help |
¥5,070,000 (Direct Cost: ¥3,900,000、Indirect Cost: ¥1,170,000)
Fiscal Year 2017: ¥1,820,000 (Direct Cost: ¥1,400,000、Indirect Cost: ¥420,000)
Fiscal Year 2016: ¥1,560,000 (Direct Cost: ¥1,200,000、Indirect Cost: ¥360,000)
Fiscal Year 2015: ¥1,690,000 (Direct Cost: ¥1,300,000、Indirect Cost: ¥390,000)
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| Keywords | 有機分子触媒 / 配座解析 / 密度汎関数法 / 遷移状態 |
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| Outline of Final Research Achievements |
Asymmetric organocatalysis is one of the most useful methods for a wide variety of enantioselective transformation because of operational simplicity, mild reaction conditions, and the environmentally benign nature of the reaction.1-3 Unlike traditional metal-based catalysts with well-defined metal-ligand coordination, non-covalent interactions, such as hydrogen-bonding interactions, van der Waals interactions, and electrostatic interactions, play a central role in controlling the stereochemical outcome of the organocatalysts. A conformational search program for finding low-energy conformations of large noncovalent complexes has been developed. Quantitatively reliable semiempirical quantum mechanical PM6-DH+ method, which is able to accurately describe noncovalent interactions at a low computational cost, was employed in contrast to conventional conformational search programs in which molecular mechanical methods are usually adopted.
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Report
(4 results)
Research Products
(27 results)
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[Journal Article] Superior Thermoelasticity and Shape-Memory Nanopores in a Porous Supramolecular Organic Framework2016
Author(s)
Y.-G. Huang, Y. Shiota, M.-Y. Wu, S.-Q. Su, Z.-S. Yao, S. Kang, S. Kanegawa, G.-L. Li, S.-Q. Wu, T. Kamachi, K. Yoshizawa, M.-C. Hong, and Osamu Sato
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Journal Title
Nature Commun.
Volume: 7
Issue: 1
Pages: 11564-11571
DOI
Related Report
Peer Reviewed / Acknowledgement Compliant
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[Journal Article] Thermally Induced Intra-Carboxyl Proton Shuttle in a Molecular Rack-and-Pinion Cascade Achieving Macroscopic Crystal Deformation2016
Author(s)
You-Gui Huang, Yoshihito Shiota, Sheng-Qun Su, Shu-Qi Wu, Zi-Shuo Yao, Guo-Ling Li, Shinji Kanegawa, Soonchul Kang, Takashi Kamachi, Kazunari Yoshizawa, Katsuhiko Ariga, Osamu Sato
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Journal Title
Angew. Chem. Int. Ed.
Volume: 55
Issue: 47
Pages: 14628-14632
DOI
Related Report
Peer Reviewed / Acknowledgement Compliant
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[Journal Article] Synthesis and Structure of a Water-soluble μ-η1:η1-N2 Dinuclear RuII Complex with a Polyamine Ligand2016
Author(s)
K. Yoshimoto, T. Yatabe, T. Matsumoto, A. Robertson, H. Nakai, H. Tanaka, T. Kamachi, Y. Shiota, K. Yoshizawa, K. Asazawa, H. Tanaka, Seiji Ogo
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Journal Title
Chemistry Letters
Volume: 45
Issue: 2
Pages: 149-151
DOI
NAID
Related Report
Peer Reviewed / Open Access
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[Journal Article] Assembling an alkyl rotor to access abrupt and reversible crystalline deformation of a cobalt(II) complex2015
Author(s)
S.-Q. Su, T. Kamachi, Z.-S. Yao, Y.-G. Huang, Y. Shiota, K. Yoshizawa, N. Azuma, Y. Miyazaki, M. Nakano, G. Maruta, S. Takeda, S. Kang, S. Kanegawa, O. Sato
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Journal Title
Nature Communications
Volume: 6
Issue: 1
Pages: 8810-8810
DOI
Related Report
Peer Reviewed / Open Access
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