DC Field | Value | Language |
---|---|---|
dc.contributor.advisor | 백무현 | - |
dc.contributor.author | Kim, Seoung-Tae | - |
dc.contributor.author | 김승태 | - |
dc.date.accessioned | 2024-07-26T19:31:24Z | - |
dc.date.available | 2024-07-26T19:31:24Z | - |
dc.date.issued | 2021 | - |
dc.identifier.uri | http://library.kaist.ac.kr/search/detail/view.do?bibCtrlNo=1051875&flag=dissertation | en_US |
dc.identifier.uri | http://hdl.handle.net/10203/321096 | - |
dc.description | 학위논문(박사) - 한국과학기술원 : 화학과, 2021.2,[vii, 120 p. :] | - |
dc.description.abstract | The 2010 Noble prize in chemistry awarded to Prof. Richard F. Heck, Prof. Ei-ichi Negeishi, and Prof. Akira Suzuki for their contribution to the development of Pd-catalyzed C–C cross-coupling reaction represents the power and importance of Pd-catalyzed cross-coupling reactions. While the method was improved with the finding of new nucleophilic coupling partners like organoborane and zinc at the beginning, the development of a new catalyst based on the mechanistic understandings further expands the substrate scope and improves the reactivity, making it an essential tool for synthetic chemists. In this thesis, we investigated the mechanism of Pd-catalyzed cross-coupling reaction, especially using dialkyl biaryl monophosphine as a ligand, by employing density functional theory based calculation. This study sheds light on not only the detailed mechanism of the cross-coupling reactions but also shows the availability of the reactivity prediction with computational methods and suggests some strategies for efficient catalyst development. | - |
dc.language | eng | - |
dc.publisher | 한국과학기술원 | - |
dc.subject | 매커니즘 연구▼a밀도 범함수 이론▼a교차 짝지음 반응▼a촉매반응▼a팔라듐 | - |
dc.subject | Mechanistic study▼aDFT▼aCross-coupling reaction▼aCatalysis▼aPalladium | - |
dc.title | Mechanistic studies of palladium catalyzed cross-coupling reactions and predictions with theoretical methods | - |
dc.title.alternative | 계산화학을 이용한 팔라듐 촉매 기반 교차 짝지음 반응의 메커니즘 연구 및 반응성 예측 | - |
dc.type | Thesis(Ph.D) | - |
dc.identifier.CNRN | 325007 | - |
dc.description.department | 한국과학기술원 :화학과, | - |
dc.contributor.alternativeauthor | Baik, Mu-Hyun | - |
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