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  • 09월 10일 16시 이후 : 초록수정 불가능, 일정확인 및 검색만 가능

제124회 대한화학회 학술발표회, 총회 및 기기전시회 안내 DFT study of covalent bond formation upon electron attachment to CO₂-carboxy pyridine

등록일
2019년 8월 20일 16시 39분 40초
접수번호
0545
발표코드
PHYS.P-153 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
발표시간
10월 17일 (목요일) 11:00~12:30
발표형식
포스터
발표분야
Physical Chemistry
저자 및
공동저자
Yoonju Oh, Namdoo Kim*
Division of Chemistry, Kongju National University, Korea
Carbon dioxide is an extremely inert molecule in neutral state at room temperature. Previous study demonstrated that carbon dioxide could form covalent bond with N-heterocyclic compounds like pyridine, pyrimidine, pyrazine and triazine when they became an anion at low temperature. Here, we studied interaction between carbon dioxide and pyridine which has a carboxyl group at o-, m- and p- position, respectively using DFT methods. Carbon dioxide formed covalent bond with N atom in case of m- and p-carboxy pyridine while o- isomer did not. It seems that repulsion between O atoms in carbon dioxide and –COOH played a key role for this result due to short distance. m- and p-pyridine- CO₂ complexes showed large vertical detachment energy (VDE) shift upon electron attachment. In addition, linear CO₂ became bent which is consistent with previous studies.

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