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  • 08월 28일 16시 이후 : 초록수정 불가능, 일정확인 및 검색만 가능

Computational Research for Proton and Electron Transfer Mechanism using Phenol-Imidazole-Base Triads

등록일
2008년 8월 21일 11시 00분 25초
접수번호
1569
발표코드
31P170포 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
발표시간
목 <발표Ⅱ>
발표형식
포스터
발표분야
물리화학
저자 및
공동저자
강선우, 이진용
성균관대학교 화학과, Korea
To understand proton and electron transfer mechanism, the phenol and imidazole with NH2- or OH- bases were carried out density functional theory (DFT) with B3LYP/6-311++G** basis set level. The interaction energies, ionization potential energies, natural bonding orbital (NBO) charge and C-O and O-H distance were measured for understanding of proton and electron transfer using different neutral and oxidized systems. The spn hybridization between carbon and oxygen determines the phenolic C-O bond length. The OH bond distance is contributed predominantly to the proton attraction capability of phenol and adjacent group. Separated electron and proton transfer mechanism is suitable for the phenol-imidazole-base triads, in which the low-barrier hydrogen bond is found and the delocalized phenolic proton can move freely in the single-well. For the oxidized systems, the homogeneous proton-coupled electron transfer (PCET) mechanism is determined. The energy barrier and ionization potential analysis demonstrate that the phenolic proton transferred conformation is easier to be oxidized than the nonproton transferred structure.

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