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제109회 대한화학회 학술발표회, 총회 및 기기전시회 안내 Quantum Chemical Calculations of Electronically Excited States :3-Cyanoindole and Its Solvent-Molecule Clusters

등록일
2012년 2월 21일 23시 31분 05초
접수번호
1321
발표코드
PHYS.P-497 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
발표시간
4월 25일 (수요일) 18:00~21:00
발표형식
포스터
발표분야
물리화학
저자 및
공동저자
안아름, 최명룡
경상대학교 화학과, Korea
Indole is an aromatic heterocyclic organic compound. It has a bicyclic structure, consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. Also it is a popular component of fragrances and the precursor to many pharmaceuticals. Compounds that contain an indole ring are called indoles. The indolic amino acid tryptophan is the precursor of the neurotransmitter serotonin. In this study, theoretical calculations of 3-cyanoindole and its clusters with various solvent molecules to help in the analysis of spectroscopic data obtained in this laboratory are reported. We calculated the 3-cyanoindole monomer using Møller-Plesset perturbation theory to second (MP2) with a 6-311++G(d,p) basis set and obtained the global minimum structure. We further carried out the excited state calculations on 3-cyanoindole with various solvent molecules using time dependent-DFT (TD-DFT) and configuration interaction singles (CIS). As a result, we obtained the excited state structure and transition energy of 3-cyanoindole-solvent clusters to accommodate the experimental observations.

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