2015 Fiscal Year Final Research Report
Theoretical study of the regioselectivity of polymerization catalyzed by rare earth complexes
| Project/Area Number |
26810005
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| Research Category |
Grant-in-Aid for Young Scientists (B)
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| Allocation Type | Multi-year Fund |
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| Research Field |
Physical chemistry
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| Research Institution | Kinki University (2015)
Kyoto University (2014) |
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Principal Investigator |
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| Project Period (FY) |
2014-04-01 – 2016-03-31
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| Keywords | 希土類錯体触媒 / 自動反応経路探索 |
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| Outline of Final Research Achievements |
The stereo- and regio-selectivities of the C-C bond formation and polymerization were focused on. To elucidate the origin of the selectivities, the artificial force induced reaction (AFIR) method, which is one of the methods in the Global Reaction Route Mapping (GRRM) strategy, was applied. For the C-C bond formation catalyzed by the Eu complex, the experimental stereoselective ratiowas reproduced quantitatively. For the polymerization catalyzed by the Y complex, however, all the obtained reaction path ways had too high reaction barriers. One of the reasons could be the treatment of the ONIOM method where all the atoms in the ligands were included in the low-level region. To improve the accuracy, we need to examine the calculation methods as well as how to add the artificial force.
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| Free Research Field |
理論化学
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