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  • 09월 06일 15시 이후 : 초록수정 불가능, 일정확인 및 검색만 가능

제112회 대한화학회 학술발표회, 총회 및 기기전시회 안내 Density functional theory reactivity studies on C4N2 with O

등록일
2013년 9월 5일 15시 23분 28초
접수번호
1405
발표코드
PHYS.P-430 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
발표시간
10월 16일 (수요일) 16:00~19:00
발표형식
포스터
발표분야
물리화학
저자 및
공동저자
PARANTHAMANSELVARENGAN, 김중한1, 김태규*
부산대학교 화학과, Korea
1가톨릭대학교 화학과, Korea
Dicyanoacetylene (DCA, C4N2) is one of the important constituents in the interstellar medium, which is responsible for the haze around the titan’s atmosphere. The reactivity of DCA with atomic oxygen (O) may provide important information about the origin of life. Hence in the present study, we have performed density functional theory reactivity studies on C4N2 with O. The main objective in the present study is, to explore the important aspects of potential energy surfaces of C4N2 reaction with singlet and triplet Oxygen. The reaction profiles of DCA isomer1 (DCA1) and isomer4 (DCA4) with O in the singlet and triplet framework have been obtained. The favorable reaction pathway has been identified. Our calculations have shown that, Intersystem crossing (ISC) is observed in DCA1 which leads singlet IMs energetically more stable than triplet IMs. Because of ISC, the barrier energy reduces, which favors singlet O reaction with DCA. In addition, Oxygen triggers C-C bond fission, in DCA1 which leads to the formation of products such as C2NO and C2N. However, in the case of DCA4, there is no ISC, here the singlet IMs energetically more stable than triplet IMs. The reaction through 3O+C4N2 => 3IM1 => ISC => 1TS1-3 => 1IM3 => 1TS3-4 => 1IM4 => 1TS4-5 => 1IM5 to product is more favorable reaction path

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