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Computational Chemistry Studies of Organometallic Energy Landscapes
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| 자료유형 | 학위논문 |
|---|---|
| 서명/저자사항 | Computational Chemistry Studies of Organometallic Energy Landscapes. |
| 개인저자 | Pendleton, Ian M. |
| 단체저자명 | University of Michigan. Chemistry. |
| 발행사항 | [S.l.]: University of Michigan., 2018. |
| 발행사항 | Ann Arbor: ProQuest Dissertations & Theses, 2018. |
| 형태사항 | 156 p. |
| 기본자료 저록 | Dissertation Abstracts International 79-12B(E). Dissertation Abstract International |
| ISBN | 9780438126039 |
| 학위논문주기 | Thesis (Ph.D.)--University of Michigan, 2018. |
| 일반주기 |
Source: Dissertation Abstracts International, Volume: 79-12(E), Section: B.
Advisers: Melanie S. Sanford |
| 요약 | Computational chemistry is becoming a widely used tool to investigate the kinetics and thermodynamics of chemical transformations. These investigations are often heavily guided by experiment and require significant mechanistic insight prior to m |
| 요약 | Chapter 1 introduces the core chemical concepts needed to understand reaction landscapes. The tools and information needed to perform detailed mechanistic exploration via computation are presented and competing methods are summarized. Further di |
| 요약 | Chapter 2 details the application of an automated reaction path finding tool for the investigation of intuitive and non-intuitive pathways for C(sp3)-N reductive elimination from palladium(IV). This work demonstrates that detailed computational |
| 요약 | Chapter 3 continues the development of molecular feature based investigation. This chapter was inspired by the possibility of using computational investigations of complex organometallic reaction landscapes to describe structure energy correspon |
| 요약 | While there is still significant work remaining in the development of robust and automated computational chemistry tools, this work outlines some potential applications and details the relevant findings. The final chapter discusses the current l |
| 일반주제명 | Computational chemistry. |
| 언어 | 영어 |
| 바로가기 | 
: 이 자료의 원문은 한국교육학술정보원에서 제공합니다. |
