LDR | | 03352nam u200493 4500 |
001 | | 000000420696 |
005 | | 20190215164700 |
008 | | 181129s2018 |||||||||||||||||c||eng d |
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▼a 9780438289901 |
035 | |
▼a (MiAaPQ)AAI10787177 |
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▼a (MiAaPQ)ucdavis:17816 |
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▼a MiAaPQ
▼c MiAaPQ
▼d 247004 |
082 | 0 |
▼a 541 |
100 | 1 |
▼a Hare, Stephanie Riemer. |
245 | 10 |
▼a Theoretical and Experimental Consequences of Post-Transition State Bifurcations and Computational Investigations of Other Mechanistically Interesting Systems. |
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▼a [S.l.]:
▼b University of California, Davis.,
▼c 2018. |
260 | 1 |
▼a Ann Arbor:
▼b ProQuest Dissertations & Theses,
▼c 2018. |
300 | |
▼a 180 p. |
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▼a Source: Dissertation Abstracts International, Volume: 79-12(E), Section: B. |
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▼a Adviser: Dean J. Tantillo. |
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▼a Thesis (Ph.D.)--University of California, Davis, 2018. |
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▼a 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, |
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▼a 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 |
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▼a 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. |
520 | |
▼a 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 |
520 | |
▼a 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 |
520 | |
▼a 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 |
520 | |
▼a 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 |
590 | |
▼a School code: 0029. |
650 | 4 |
▼a Physical chemistry. |
650 | 4 |
▼a Computational chemistry. |
650 | 4 |
▼a Organic chemistry. |
690 | |
▼a 0494 |
690 | |
▼a 0219 |
690 | |
▼a 0490 |
710 | 20 |
▼a University of California, Davis.
▼b Chemistry. |
773 | 0 |
▼t Dissertation Abstracts International
▼g 79-12B(E). |
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▼t Dissertation Abstract International |
790 | |
▼a 0029 |
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▼a Ph.D. |
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▼a 2018 |
793 | |
▼a English |
856 | 40 |
▼u http://www.riss.kr/pdu/ddodLink.do?id=T14997382
▼n KERIS
▼z 이 자료의 원문은 한국교육학술정보원에서 제공합니다. |
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▼a 201812
▼f 2019 |
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▼a ***1012033 |