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제124회 대한화학회 학술발표회, 총회 및 기기전시회 안내 DFT study of dissociative electron attachment to several aryl halides

등록일
2019년 8월 19일 15시 07분 17초
접수번호
0398
발표코드
PHYS.P-143 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
발표시간
10월 17일 (목요일) 11:00~12:30
발표형식
포스터
발표분야
Physical Chemistry
저자 및
공동저자
Jangho Park, Namdoo Kim*
Division of Chemistry, Kongju National University, Korea
Aryl halides like 1,3-dichloro-2-bromobenzene(DCBB), 1,3-dibromo-2-iodobenzene(DBIB), 1,3-dichloro-2-iodobenzene(DCIB) were investigated theoretically using DFT calculation. Iodine was dissociated from the parent molecule in DCIB and DBIB upon electron binding, while Br atom in DCBB anion was not dissociated in B3LYP and B3P86 methods. However, in case of O3LYP, less electronegative halogen atoms (Br and I in the DCBB and DCIB, DBIB, respectively) were dissociated from the parent molecule upon electron binding. Mulliken charge analysis revealed that an approaching electron was mostly localized to the less electronegative halogen atom. In addition, MO analysis showed that an extra electron occupies anti-bonding orbital between these less electronegative atoms and carbon which results in elongation of the bond length. Vertical detachment energies (VDE) of all three anions seem to be much higher than adiabatic electron affinities (AEA) which tell us dramatic geometry change during anion formation.

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