친환경적인 촉매 반응에 대한 실험 및 전산 연구

Abstract

Green chemistry is a relatively new field working at the molecular level to achieve sustainability. This field has received widespread attention over the past two decades due to its ability to leverage chemical innovations to simultaneously achieve environmental and economic goals. Among them, organic experiments using eco friendly catalysts are being actively conducted, and through this, the use of substances harmful to the environment and strong toxicity is reduced, and desired products are made without using high temperature and high pressure conditions. Based on these goals, we conducted two eco-friendly studies. We conducted a study to increase the economic value of the simultaneous conversion of CO2 by designing a high-efficiency catalyst, a study to synthesize oxaziridines into amides under eco-friendly conditions using a photocatalyst, and obtained experimental data from the designed study through organic experiments. Data on the reaction mechanism and catalyst efficiency were obtained through computational experiments. In the CO2 conversion experiment, a reaction in which C1 source and glycerol are simultaneously converted to formic acid and lactic acid, respectively, was studied using a catalyst combining bis-Carbene ligand with an Ir(I) atom. The reaction mechanism in which β-hydride elimination occurs by catalytic transfer hydrogenation was identified through computational research, and usable formic acid and lactic acid, respectively, were obtained in high yield using reusable C1 source and waste glycerol. In the oxaziridines to amides experiment, amides were produced by selective rearrangement of oxaziridine under eco-friendly conditions using Acr+-Mes visible light photocatalyst under weak-base conditions. What happens was found through the calculation of reaction energy and pKa through control experiment and DFT calculation, and the related reaction mechanism was studied. Based on this, we succeeded in synthesizing amides with various functional groups in good yield.