Spectroscopic and molecular structure investigations of 9-vinylcarbazole by DFT and ab initio method

• The vibrational frequencies were calculated by HF and DFT method and discussed.
• FTIR and FT-Raman spectra of 9-vinylcarbazole were recorded.
• NMR and UV–Vis spectra were also recorded and compared with calculated ones.
• Hyperpolarizability of 9-vinylcarbazole were intended to determine the NLO property.

Fourier transform infrared (FT-IR) and FT-Raman spectra have been recorded and widespread spectroscopic investigations have been carried out on 9-vinylcarbazole (9VC). The optimized geometries, vibrational wavenumbers, intensity of vibrational bands and various atomic charges of 9VC have been investigated using Hartree-Fock (HF) and density functional theory (DFT-B3LYP) method using 6-31G(d,p) as basis set. Experimental fundamental vibrational modes are scrutinized and compared with the calculated results. 13C and 1H NMR spectra were recorded and the chemical shifts of the molecule have been computed using GIAO method. The nonlinear property of the title compound was confirmed by hyperpolarizability. Molecular stability and bond strength was analyzed by Natural Bond Orbital analysis. Electronic structure properties such as UV and frontier molecular orbital examination have been reported.

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