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제125회 대한화학회 학술발표회 및 총회 Dissociation of Arylhalides in Terms of Reducion Potential and Reaction Barrier to Form σ * State

2020년 5월 20일 16시 21분 38초
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Physical Chemistry
저자 및
Sanggil Park, Hyunwoo Kim1,*, Hyungjun Kim*
Department of Chemistry, Incheon National University, Korea
1Department of Chemistry and Nanoscience, Ewha Womans University, Korea
Aryl boronate is a compound commonly used in the pharmaceutical field. The generally known procedure for preparing this chemical species is starting with the decomposition of an aryl halide anion (ArX- •, where X= Cl, Br). A transition metal catalyst could successfully transfer electrons to an aryl halide, but the reaction using a transition metal is expensive and has environmental problems. Therefore, recently, a reaction aiming for decomposing an aryl halide anion with a organic photocatalytic reaction is highly sought. For some aryl halides which have enough electron affinity to accept extra electrons, the dissociation does not occur. Early works showed that the dissociation reaction of the aryl halide anion proceeds with the C-X bond elongation and bending. It is demonstrated that the reaction barrier from π * to σ * (which is repulsive energy curve and leads to bond breakage) is an important factor to determines the feasibility of decomposition. In this study, we examined and discussed the reduction potential and the reaction barrier from π * to σ * of more than 50 aryl halides using density functional theory. This study will provide the knowledge for the reactivity of aryl halide substrates in many chemical reactions.