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제114회 대한화학회 학술발표회, 총회 및 기기전시회 안내 Theoretical Study for Geometric Structures and Characteristics of Hlothiophene derivatives

등록일
2014년 8월 28일 20시 19분 09초
접수번호
1375
발표코드
PHYS.P-473 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
발표시간
10월 15일 (수요일) 16:00~19:00
발표형식
포스터
발표분야
물리화학
저자 및
공동저자
구민주, 이경진, 곽옥금1, 윤용진2, 박종근*
경상대학교 화학교육과, Korea
1선문대학교, Korea
2경상대학교 화학과, Korea
Bithiophene, terthiophene, and their derivatives were optimized at the HF and MP2/6-311+G** levels using Gaussian 09 program. Optimized structure, geometric parameters, atomic charges, relative energies, tendency of HOMO and LUMO energies with increasing halosubstituent, and relative stability of isomers were investigated. Equilibrium structures of the halosubstituted bithiophene derivatives were optimized to anti- and syn-isomers. Anti-form was more stable. The stable structures of the halosubstituted terthiophene derivatives were optimized to (anti-,anti-), (syn-,anti-), and (syn-,syn-)isomer. (anti-,anti-)form was more stable than the others. With increasing halosubstituted group, dihedral angles of between two rings in the stable thiophene derivatives were approximately optimized to perpendicular. With increasing substituents, the HOMO energies of thiophene derivatives become to lower. HOMO-LUMO gaps of thiophene derivatives substituted with one to three halogen atoms were decreased, while the energies of thiophene derivatives substituted with four to six halogens were increased. The tendency of HOMO-LUMO gaps is similar to those of the UV-vis and PL spectra.

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