| LDR | | 03276nmm uu200493 4500 |
| 001 | | 000000332475 |
| 005 | | 20240805170846 |
| 008 | | 181129s2018 |||||||||||||||||c||eng d |
| 020 | |
▼a 9780438289901 |
| 035 | |
▼a (MiAaPQ)AAI10787177 |
| 035 | |
▼a (MiAaPQ)ucdavis:17816 |
| 040 | |
▼a MiAaPQ
▼c MiAaPQ
▼d 248032 |
| 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. |
| 260 | |
▼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. |
| 500 | |
▼a Source: Dissertation Abstracts International, Volume: 79-12(E), Section: B. |
| 500 | |
▼a Adviser: Dean J. Tantillo. |
| 502 | 1 |
▼a Thesis (Ph.D.)--University of California, Davis, 2018. |
| 520 | |
▼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, |
| 520 | |
▼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 |
| 520 | |
▼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). |
| 773 | |
▼t Dissertation Abstract International |
| 790 | |
▼a 0029 |
| 791 | |
▼a Ph.D. |
| 792 | |
▼a 2018 |
| 793 | |
▼a English |
| 856 | 40 |
▼u http://www.riss.kr/pdu/ddodLink.do?id=T14997382
▼n KERIS |
| 980 | |
▼a 201812
▼f 2019 |
| 990 | |
▼a 관리자 |