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Theoretical and Experimental Consequences of Post-Transition State Bifurcations and Computational Investigations of Other Mechanistically Interesting Systems
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| 자료유형 | 학위논문 |
|---|---|
| 서명/저자사항 | Theoretical and Experimental Consequences of Post-Transition State Bifurcations and Computational Investigations of Other Mechanistically Interesting Systems. |
| 개인저자 | Hare, Stephanie Riemer. |
| 단체저자명 | University of California, Davis. Chemistry. |
| 발행사항 | [S.l.]: University of California, Davis., 2018. |
| 발행사항 | Ann Arbor: ProQuest Dissertations & Theses, 2018. |
| 형태사항 | 180 p. |
| 기본자료 저록 | Dissertation Abstracts International 79-12B(E). Dissertation Abstract International |
| ISBN | 9780438289901 |
| 학위논문주기 | Thesis (Ph.D.)--University of California, Davis, 2018. |
| 일반주기 |
Source: Dissertation Abstracts International, Volume: 79-12(E), Section: B.
Adviser: Dean J. Tantillo. |
| 요약 | This dissertation covers a range of computational explorations of different theoretical, synthetically relevant, and biosynthetically relevant systems. Chapter 1 introduces the quantum mechanical concepts behind computational organic chemistry, |
| 요약 | All chapters examine various organic reaction mechanisms and their nuances, with Section I discussing systems that contain post-transition state bifurcations. Chapter 2 is based on a Rh-catalyzed C-H insertion reaction that bifurcates following |
| 요약 | Chapter 3 covers a theoretical reaction dubbed the "Hiscotropic Rearrangement" that exhibits a post-transition state bifurcation. The two possible products in this case are generated based on the torquoselectivity of a cyclopropyl ring opening. |
| 요약 | Chapter 4 then discusses an example of a system where implicit solvent models manipulate the products following a post-transition state bifurcation (i.e., a continuum solvent with no explicit solvent molecules in the calculations). The Pummerer |
| 요약 | Section II contains chapters that are collaborations with synthetic chemists, as well as computational data generated in reference to experiments that have already been published. Chapter 5 discusses a collaboration with the Dina Merrer group at |
| 요약 | Chapter 6 was a project conducted in large part by my undergraduate mentee, Jessica Farnham, and examines the proposed mechanism of a published synthesis of the natural product (+)-chatancin. By calculating the energies of the stationary points |
| 요약 | Lastly, chapter 7 details an ongoing collaboration with the Ang Li group at the Shanghai Institute of Organic Chemistry. Along the way to their total syntheses of the natural products daphnilongeranin B and hybridaphniphylline B, several questio |
| 일반주제명 | Physical chemistry. Computational chemistry. Organic chemistry. |
| 언어 | 영어 |
| 바로가기 | 
: 이 자료의 원문은 한국교육학술정보원에서 제공합니다. |
