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제108회 대한화학회 학술발표회, 총회 및 기기전시회 안내 Intramolecular Energy Flow and CH Bond Dissociation in the Collision Between Vibrationally Excited 2-Methylpyrazine and HCl

등록일
2011년 8월 2일 21시 28분 22초
접수번호
1427
발표코드
Ⅲ-PHYS.P-31 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
발표시간
금 <발표Ⅲ>
발표형식
포스터
발표분야
물리화학
저자 및
공동저자
정정희, 이종백1, H. K. Shin2
전남대학교 화학교육학과, Korea
1전남대학교 화학교육과, Korea
2Department of Chemistry, University of Nevada, United States
: Intramolecular energy flow and C-Hmethyl and C-Hring bond dissociations in vibrationally excited 2-Methylpyrazine in the collision with HCl have been studied by use of classical trajectory procedures. The model consists of the incident HCl interacting with the methyl CH and the adjacent ring CH, both of which are coupled through intermediate stretching and bending modes in the interaction zone of 2-Methylpyrazine. The energy lost by the vibrationally excited 2-Methylpyrazine upon collision is not large and it increases slowly with increasing total vibrational energy content between 20,000 and 50,000 cm?1. Above the energy content of 50,000 cm?1, however, energy loss decreases. The temperature dependence of energy loss is negligible between 200 and 400 K, but above 45,000 cm?1. The dissociation of the ring CH bond is a result of intramolecular flow of energy from the methyl group to the ring CH stretch, not from the direct collision between the ring CH bond and HCl. Energy transfer to or from the excited methyl C-H bond occurs in strong collisions with HCl transferring relatively large amount of its translational energy (≫kBT) in a single step, whereas energy transfer to the ring C-H bond occurs in a series of small steps. When the total energy content ET of 2-Methylpyrazine is sufficiently high, either C-H bond can dissociate. The dissociation of the ring C-H bond is not the result of the intermolecular energy flow from the direct collision between the ring C-H and HCl but the intramolecular flow of energy from the methyl group to the ring C-H stretch. The C-Hring…HCl interaction is not important in transferring energy and in turn bond dissociation.

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