Acta Chimica Sinica ›› 1999, Vol. 57 ›› Issue (2): 219-223. Previous Articles     Next Articles

Original Articles

偶氮染料异方酸二酰胺对氟离子的显色机理

杨明理;孙泽民   

  1. 四川大学化学系.成都(610064)
  • 发布日期:1999-02-15

Theoretical studies on the chromogenic mechanism of 1, 3-N, N'-bis-4- (4'-nitro benzenediazo) phenyl squaraine with fluorinion

Yang Mingli;Sun Zemin   

  1. Sichuan Univ, Dept Chem.Chengdu(610064)
  • Published:1999-02-15

Based on the AM1 studies of the electronic structure of 1, 3-N, N'- bis-4-(4'-nitro benzenediazo) phenyl squaraine (BNBPS), the interacting model in which a fluorinion approaches vertically the planar four-member ring of BNBPS has been proposed and the stable geometry of [BNBPS-F]^- has been found. The chromogenic mechanism has been suggested in terms of the calculated total energies of BNBPS and [BNBPS-F]^- at ground and first excited states, respectively. The interactions between BNBPS and Cl^-, Br^-, I^- have also been calculated and the results are in agreement with the experimental phenomena.

Key words: AZO DYES, NITROBENZENE, FLUORINE ION, COLOUR RENDERING

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