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

제112회 대한화학회 학술발표회, 총회 및 기기전시회 안내 Prediction of the second reduction potentials of some quinones and their derivatives using density functional theory calculations

등록일
2013년 9월 4일 19시 13분 05초
접수번호
1337
발표코드
PHYS.P-420 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
발표시간
10월 16일 (수요일) 16:00~19:00
발표형식
포스터
발표분야
물리화학
저자 및
공동저자
ARYALPABITRA, 이상연1,*
경북대학교 응용화학과, Nepal
1경북대학교 응용화학과, Korea
The prediction of highly accurate redox potential is very useful to explain the experimental facts and to design new functional materials. The first reduction potential of organic compounds are known to be calculated with high accuracy using the density functional theory and the self-consistent reaction field method. The second reduction potentials can be calculated with the same approach but the accuracy of the calculated values are not well assessed. It is highly desirable to develop a computational protocol for the prediction of the second reduction potentials. The second reduction potentials of some quinones and their derivatives have been calculated with the Gaussian 09 program. The geometries have been optimized with the M062X/6-31+G** level, the single point energy calculations have been performed with the M062X/6-311+G** level at the optimized geometries, and the solvation energies have been calculated with the SMD/M062X/6-31+G** level. The calculated absolute redox potentials have been converted to the standard redox potentials. The calculated potentials have been compared with the corresponding experimental ones to design a protocol. The calculated results will be presented and discussed.

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