title: Spectroscopic and quantum mechanical study of three novel azo-materials containing indole and sulfonyl based chromophores.
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.
authors: Key Laboratory of Analytical Chemistry for Biology and Medicine (Ministry of Education), College of Chemistry and Molecular Sciences, Wuhan University, Wuhan 430072, China.
authors: Xianchang
authors: X
authors: Li
authors: Jianxin
authors: J
authors: Li
authors: Wei
authors: W
authors: Li
authors: Xiaodong
authors: X
authors: Zhou
authors: Qianqian
authors: Q
authors: Li
authors: Zhen
authors: Z
authors: Li
authors: Jingui
authors: J
authors: Qin
authors: Jiming
authors: J
authors: Hu
mesh_terms: D001391:Azo Compounds / Q000737:chemistry*; D007211:Indoles / Q000737:chemistry*; D008958:Models, Molecular; D017711:Nonlinear Dynamics; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D013441:Sulfinic Acids / Q000737:chemistry*
chemical_list: D001391:Azo Compounds; D007211:Indoles; D013441:Sulfinic Acids; C030374:indole