Theoretical investigation of nitrile activation of cobalt peroxo complex using density functional theory = 밀도범함수 이론을 이용한 코발트 퍼옥소 컴플렉스의 나이트릴 활성화 반응에 대한 연구

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We investigated the dioxygenation of nitrile activation by $[Co(III)(TBDAP)(O_2)]^+$ (TBDAP = N,N-di-tert-butyl-2,11-diaza[3,3](2,6)-pyridinophane) using density functional theory. The proposed mechanism based on the experiments, which is an intermolecular cycloaddition, is proved not to operate through our calculations. Instead, new mechanism that the terminal superoxo formed by the nitrile coordination reacts with the nitrile-carbon is more likely. The cobalt complex can have various spin states because the TBDAP ligand changes the d orbital energy levels and the reaction traverse through the spin state which shows the lowest energy.
Advisors
Baik, Mu-Hyunresearcher백무현researcher
Description
한국과학기술원 :화학과,
Publisher
한국과학기술원
Issue Date
2020
Identifier
325007
Language
eng
Description

학위논문(석사) - 한국과학기술원 : 화학과, 2020.2,[iii, 35 p. :]

Keywords

DFT▼aperoxo▼asuperoxo▼aradical▼anitrile activation; 밀도범함수이론▼a퍼옥소▼a수퍼옥소▼a라디칼▼a나이트릴 활성화

URI
http://hdl.handle.net/10203/283849
Link
http://library.kaist.ac.kr/search/detail/view.do?bibCtrlNo=909930&flag=dissertation
Appears in Collection
CH-Theses_Master(석사논문)
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