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

Year 2017, Volume: 3 Issue: 2, 37 - 40, 01.11.2017

Serpil Eryılmaz Nesuhi Akdemir Ersin İnkaya

Abstract

In
this study, we reported structural properties of the 3-nitrophthalonitrile
compound using spectral techniques such as FT-IR, ¹H-NMR, ¹³C-NMR,
X-ray single crystal diffraction. The quantum chemical computational
calculations were realized with DFT/B3LYP method and 6-311G(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

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