본문 바로가기
HOME> 논문 > 논문 검색상세

학위논문 상세정보

할로싸이오펜 유도체의 기하학적 구조와 특성에 대한 이론적 연구 원문보기

  • 저자

    구민주

  • 학위수여기관

    경상대학교 교육대학원

  • 학위구분

    국내석사

  • 학과

    교육학과-화학교육전공

  • 지도교수

  • 발행년도

    2014

  • 총페이지

    p.58

  • 키워드

    thiophene halothiophene;

  • 언어

    kor

  • 원문 URL

    http://www.riss.kr/link?id=T13534431&outLink=K  

  • 초록

    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.


 활용도 분석

  • 상세보기

    amChart 영역
  • 원문보기

    amChart 영역