Muhammet Yildirim
Aug 31, 2019
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Erzincan Üniversitesi Fen Bilimleri Enstitüsü Dergisi
Abstract
In this study, structural, vibrational and electronic properties of 2-trifluoromethyl-4-nitroaniline compound have been determined by using experimental and computational methods. The molecular structure obtained from single crystal X-ray diffraction was compared with the optimized molecular structure and RMS value has been found as 0.07 A for bond lengths. In order to investigate the interaction between NH 2 and CF 3 groups, a three-dimensional relaxed potential energy surface scan was performed. Experimental FT-IR, 1 H and 13 C NMR and UV spectra were analyzed to obtain structural properties of the compound with the help of theoretical calculations which were performed with DFT/B3LYP/6-311++G(d,p) method. Frontier molecular orbitals and non-linear optical properties were given for subsequent studies.