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化学学报
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化学学报 ›› 1999, Vol. 57 ›› Issue (2): 219-223. 上一篇    下一篇

研究论文

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

PDF

376

被引次数

11

在用AM1法研究1,3-N,N'-双-[4-(4'-硝基苯偶氮)苯基]异方酸二酰胺(简称BNBPS)电子结构的基础上,提出了F^-与BNBPS分子的相互作用模型,得到了[BNBPS-F]^-的稳定构型,分别计算了BNBPS分子和[BNBPS-F]^-基态和第一激发态的能量,阐明了BNBPS对F^-的显色机理。

关键词: 偶氮染料, 硝基苯, 氟离子, 阴离子显色剂, 异方酸二酰胺, 显色性

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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