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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	E-Book
개인저자	Hare, Stephanie Riemer.
단체저자명	University of California, Davis. Chemistry.
서명/저자사항	Theoretical and Experimental Consequences of Post-Transition State Bifurcations and Computational Investigations of Other Mechanistically Interesting Systems.
발행사항	[S.l.] : University of California, Davis., 2018
발행사항	Ann Arbor : ProQuest Dissertations & Theses, 2018
형태사항	180 p.
소장본 주기	School code: 0029.
ISBN	9780438289901
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
기본자료 저록	Dissertation Abstracts International79-12B(E). Dissertation Abstract International
대출바로가기	http://www.riss.kr/pdu/ddodLink.do?id=T14997382