偶氮染料异方酸二酰胺对氟离子的显色机理

Theoretical Studies on the Chromogenic Mechanism of 1,3 - N, N′- Bis - 4 - (4′- nitro benzenediazo)phenyl Squaraine with Fluorinion

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.

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.