The Investigation of the Structural Properties of 3-nitrophthalonitrile Using Spectroscopic and Quantum Chemical Computational Methods

Authors : Serpil ERYILMAZ, Nesuhi AKDEMİR, Ersin İNKAYA

Pages : 37-40

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Publication Date : 2017-11-01

Article Type : Research Paper

Abstract :In this study, we reported structural properties of the 3-nitrophthalonitrile compound using spectral techniques such as FT-IR, 1 H-NMR, 13 C-NMR, X-ray single crystal diffraction. The quantum chemical computational calculations were realized with DFT/B3LYP method and 6-311Ginsert ignore into journalissuearticles values(d,p); basis set. Results of the spectral analysis were compared with theoretical molecular geometry parameters, vibrational frequencies, and chemical shift values. Some global reactivity structure parameters of the 3-nitrophthalonitrile were examined using the same method and basis set.
Keywords : Phthalonitrile, X ray Analysis