Design and synthesis of multifunctional molecules and porous organic networks for sensor, adsorption, and catalysis: a combined experimental and DFT study센서, 흡착 및 촉매 작용을 위한 다기능 분자 및 다공성 유기 네트워크의 설계 및 합성 : 결합된 실험 및 DFT에 관한 연구

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Ions have a great impact on our life, as numerous biological and industrial processes depend on the presence and transport of ions, and in particular, anions. The development of small molecule anion sensors and probes has been an area of significant attention over the past 30 years. In chapter 2, a simple, sensitive, and selective cyanide and fluoride ion colorimetric sensor-based detection is presented and discussed in which the sensor is a soluble tetra- and di-Schiff base system in which DAMN groups have helped form a conjugated species. Carbon dioxide (CO$_2$) is one of the dominant anthropogenic greenhouse gases, which is believed to be contributing to global warming and climate change; hence, CO$_2$ chemistry (capture and conversion) has appeal worldwide as the most important and top priority for the scientific community. Recently, the CO$_2$ concentration increased to 415 ppm in the atmosphere and continues to increase. In chapter 3, a unique zwitterionic active site on guanidinium–β-keto-enol- based π–conjugated network polymers (COP-213) has been designed and synthesized which shows good activity and selectivity in cyclic carbonate formation without the participation of cocatalysts or solvents and under mild conditions. Transition metal catalysts involving complexes of copper (Cu), nickel (Ni), and palladium (Pd) have been widely used for cross-coupling reactions and has been used to introduce various functional groups into unsaturated substances. In these reactions, the C–C bond formation can be achieved by the reaction of an electrophilic carbon species e.g. vinyl or aryl halides with organometallic active reagents like Grignard reagents and various organoboron compounds, which possess a nucleophilic carbon. In chapter 4, we carried out density functional calculations to better understand the insitu generations of Csp3 nucleophiles and the transmetalation step of a synergistic Cu/Pd catalytic system, in which in situ generations of Cu-based nucleophiles from alkenes and diboron reagents are possible. Porous materials could make a great impact in the area of precious-metal recovery from industrial waste. Stability in strongly acidic media and cost cutting by multiple-time reuse promises great incentives for the electronics and car industries to reclaim Pt-group metals. Despite the urgency, the highly selective recovery of individual precious metals (such as Pd from others) was not properly addressed using porous materials. In chapter 5, we present a facile, one-pot, metal-free synthetic strategy to help synthesize the first example of pyrazole-connected porous COPs using a double Schiff base, which connect the aromatic bishydrazine with the tris-acetylacetonate linker to help achieve a highly stable porous frameworks. This approach enabled us to form the kinetic product, which was confirmed by the model system through a single-crystal x-ray analysis. Interestingly, syn addition was favored over anti. Keywords: CO$_2$ capture, Computational chemistry, Density Functional Theory, Reaction Mechanism, Reaction Design, Polymerization
Advisors
David G. Churchillresearcher
Description
한국과학기술원 :화학과,
Publisher
한국과학기술원
Issue Date
2021
Identifier
325007
Language
eng
Description

학위논문(박사) - 한국과학기술원 : 화학과, 2021.8,[ix, 103 p. :]

Keywords

CO2 capture▼aComputational chemistry▼aDensity functional theory▼aReaction mechanism▼aReaction design▼aPolymerization; CO2 포집▼a계산 화학▼a밀도범함수 이론▼a반응 메커니즘▼a반응 설계▼a중합반응▼a센서

URI
http://hdl.handle.net/10203/295790
Link
http://library.kaist.ac.kr/search/detail/view.do?bibCtrlNo=964723&flag=dissertation
Appears in Collection
CH-Theses_Ph.D.(박사논문)
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