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Updated: May 14, 2026

Synthesis of pH Dependent Pyrazole, Imidazole, and Isoindolone Dipyrrinone Fluorophores using a Claisen-Schmidt Condensation Approach
Published on: June 10, 2021
Spectroscopic and quantum mechanical study of three novel azo-materials containing indole and sulfonyl based
Xianchang Li1, Jianxin Li, Wei Li
1Key Laboratory of Analytical Chemistry for Biology and Medicine (Ministry of Education), College of Chemistry and Molecular Sciences, Wuhan University, Wuhan 430072, China.
Abstract:
In this essay, three novel nonlinear optical (NLO) azo-materials containing indole and sulfonyl based chromophores were studied in-depth by using Fourier transform (FT) IR, FT-Raman spectra and density functional theory (DFT). The scaled theoretical results were shown to be in good agreement with the experimental data. In addition, the computed (1)H nuclear magnetic resonance (NMR) and UV-vis absorption wavelengths were also discussed compared with experimental data. The large β values calculated by the DFT methods showed that the studied molecules were good NLO materials, and the molecule which owned a larger substituent group on the indole chromophore moieties had a larger value. Furthermore, simultaneous infrared and Raman activity suggested that intramolecular charges might transfer through the conjugated framework from the electronic donor group to electronic acceptor group. The HOMO-LUMO gap analysis and molecular electrostatic potential (MEP) maps also supported this viewpoint.
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