Absorption Spectra and PPP-MO Calculation of Fluorane Dyes

PPP-MO를 이용한 Fluorane계 색소의 흡수 스펙트럼

  • Kim, Sung Hoon (Department of Dyeing and Finishing, Kyungpook National University) ;
  • Hwang, Seok Hwan (Department of Dyeing and Finishing, Kyungpook National University) ;
  • Song, Han Chul (Department of Dyeing and Finishing, Kyungpook National University) ;
  • Gwon, Tae Sun (Department of Chemistry, Yeungnam University) ;
  • Doh, Myung Ki (Department of Chemistry, Yeungnam University)
  • 김성훈 (경북대학교 공과대학 염색공학과) ;
  • 황석환 (경북대학교 공과대학 염색공학과) ;
  • 송한철 (경북대학교 공과대학 염색공학과) ;
  • 권태선 (영남대학교 이과대학 화학과) ;
  • 도명기 (영남대학교 이과대학 화학과)
  • Published : 19960200


The PPP-MO method has been used to calculate the $\pi$ electronic excitation energy of fluorane dyes. A good correlation between the absorbed and calculated values for the ${\pi}{\rightarrow}\pi*$ transition was found for fluorane dyes. The effect of substituents on the color of fluorane dye was studied on the basis of these calculated results, i.e. HOMO-LUMO energy levels and $\pi-electron-density$ changes accompanying the first excitation.



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