Platinum (II) catalyzed transformations of a dialkynylphosphine coordinated platinum(II) complex.
Theoretical investigation of the rearrangement reaction was carried out. The relative energies of the reactant and possible products were determined using a hybrid QM/MM method with the ONIOM approach. The theoretical results indicate that the lower energy structures were those of the experimenta...
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| Format: | Theses and Dissertations |
| Language: | English |
| Published: |
2008
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| Subjects: | |
| Online Access: | http://hdl.handle.net/10356/14254 |
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| Institution: | Nanyang Technological University |
| Language: | English |
| Summary: | Theoretical investigation of the rearrangement reaction was carried out. The
relative energies of the reactant and possible products were determined using a hybrid
QM/MM method with the ONIOM approach. The theoretical results indicate that the
lower energy structures were those of the experimentally obtained products. The
combination of experimental and theoretical investigations shows that the reaction
was controlled by thermodynamics. |
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