3H-Benzo[a]imidazo[4,5-j]acridine as a new fluorescent heterocyclic system: synthesis, spectral studies, and quantum chemical investigation


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The synthesis, spectral studies, and theoretical calculations of a new fluorescent heterocyclic system are described. New 3H-benzo[a]imidazo[4,5-j]acridines were obtained in high yields by the reaction of 1-alkyl-5-nitro-1H-benzimidazoles with (naphthalen-1-yl)acetonitrile via nucleophilic substitution of hydrogen, and their structures were established by spectral (UV-Vis, FT-IR, 1H and 13C NMR) and analytical data. Study of the optical and solvatochromic properties of the dyes revealed their high molar absorption coefficients and high fluorescence quantum yields which in some cases exceeded quantum yields of well-known fluorescent dyes such as fluorescein. Density functional theory (DFT) calculations using the B3LYP hybrid functional and 6-311++G(d,p) basis set were performed to obtain optimized geometries and frontier orbital structures of the synthesized compounds. The electronic absorption spectra were also simulated by the time-dependent density functional theory (TD-DFT) method.

作者简介

H. Alipoor

Department of Chemistry, Mashhad Branch

Email: mehdipordel58@mshdiau.ac.ir
伊朗伊斯兰共和国, Mashhad, 9187147578

M. Pordel

Department of Chemistry, Mashhad Branch

编辑信件的主要联系方式.
Email: mehdipordel58@mshdiau.ac.ir
伊朗伊斯兰共和国, Mashhad, 9187147578

A. Morsali

Department of Chemistry, Mashhad Branch

Email: mehdipordel58@mshdiau.ac.ir
伊朗伊斯兰共和国, Mashhad, 9187147578

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