abs

학술발표회초록보기

초록문의 abstract@kcsnet.or.kr

결제문의 member@kcsnet.or.kr

현재 가능한 작업은 아래와 같습니다.
  • 09월 06일 15시 이후 : 초록수정 불가능, 일정확인 및 검색만 가능

제112회 대한화학회 학술발표회, 총회 및 기기전시회 안내 Theoretical Study of (-)-Epicatechin: Structural properties and Chemical Reactivity

등록일
2013년 9월 4일 17시 26분 50초
접수번호
1332
발표코드
PHYS.P-419 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
발표시간
10월 16일 (수요일) 16:00~19:00
발표형식
포스터
발표분야
물리화학
저자 및
공동저자
PhamKhacDuy, 이상욱1, 정회일*
한양대학교 화학과, Korea
1울산대학교 화학과, Korea
Density Functional Theory (DFT) was used to study the chemical reactivity and the geometry of (-)-Epicatechin. The local reactivity sites were predicted on basis of the DFT indices. The theoretical IR spectra of (-)-Epicatechin was also clarified. In order to determine the local reactivity, which has not been well investigated so far, the frontier molecular orbital and Fukui function were plotted and the results pointed out that the carbon in para-position of benzyl ring was the most active toward electrophile attack. The Bond Dissociation Energy (BDE), proton affinity (PA), H- affinity, electron affinity (EA) and ionization potential (IP) were computed to confirm that electron density-based method was more reliable in the prediction of (-)-EC local reactivity. Moreover, these parameters gave us a global idea on the chemical activity behavior of the (-)-Epicatechin and clarified the anti-oxidizing properties. Finally, we found that the (-)-Epicatechin was an amphoteric molecule and it could participate in acid-bases reactions types as well as proton transfer chemical reactions.

상단으로