The Study Of Synthesis And Characterization Of Bi(7-azaindole)

Bi(7-azaindole) is a new kind of nitrogen heterocyclic compound.It can be used as a good ligand to synthesize many transition metalcomplexes, thus it has broad prospect in the preparation of newlight-emitting materials and catalysts. In this article,2,2’-benzene-6,6’-bi(7-azaindole)(A),2,2’-[2-(2-pyridyl)]-6,6’-bi(7-azaindole)(B),2,2’-[2-(3-pyridyl)]-6,6’-bi(7-azaindole)(C) and2,2’-[2-(4-pyridyl)]-6,6’-bi(7-azaindole)(D) aresynthesized with5,5’-dimethyl-2,2’-bi(7-azaindole) as raw material.Complex A is determined by the single crystal experiment andH1-NMR experiment, and UV spectras and fluorescence spectras ofthe four kinds of compounds were characterized. Experimentalresults show that: the four kinds of bi(7-azaindole) compound in dilutesolution have very strong ultraviolet absorption in the near ultravioletregion. At the same time, they give out a strong blue fluorescence andwill be used as good luminescent materials.Based on the experiment, characterizations and luminescence properties of A, B, C, D, bi(7-azaindole),2,2’-[2-(a-naphthyl)]-6,6’-bi(7-azaindole)and their isomerideswere theoretically exploredbytheoretical calculation. Full geometry optimizations of the ground andexcited singlet electronic states were done at the B3LYP level in thegas phase. And the time-dependent density functional theory (TDDFT)is used to optimize the excited singlet electronic states and calculatetheir absorption spectrums and emission spectrums. Considering thesolvation effect, we employed the polarizable continuum model (PCM)to optimize the geometric structures, the absorption and emissionspectrums of these compounds with ethanol, THF and DMF as thesolvent, respectively. Compared with the experimental results, thepeak values of the calculations basically accord with well with theexperimental results.