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Spectrochim Acta A Mol Biomol Spectrosc. 2015 Jan 25;135:283-95. doi: 10.1016/j.saa.2014.06.149. Epub 2014 Jul 8.

Experimental (FT-IR, FT-Raman, UV and NMR) and quantum chemical studies on molecular structure, spectroscopic analysis, NLO, NBO and reactivity descriptors of 3,5-Difluoroaniline.

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Department of Physics, University of Lucknow, Lucknow, India.
Department of Chemistry, Faculty of Science, King Abdulaziz University, Jeddah, Saudi Arabia; Center of Excellence for Advanced Materials Research, King Abdulaziz University, Jeddah, Saudi Arabia.
Department of Mechatronics Engineering, H.F.T. Technology Faculty, Celal Bayar University, Turgutlu, Manisa, Turkey. Electronic address:


Comprehensive investigation of geometrical and electronic structure in ground as well as the first excited state of 3,5-Difluoroaniline (C6H5NF2) was carried out. The experimentally observed spectral data (FT-TR and FT-Raman) of the title compound was compared with the spectral data obtained by DFT/B3LYP method using 6-311++G(d,p) basis set. The molecular properties like dipole moment, polarizability, first static hyperpolarizability, molecular electrostatic potential surface (MEPs), and contour map were calculated to get a better insight of the properties of the title molecule. Natural bond orbital (NBO) analysis was applied to study stability of the molecule arising from charge delocalization. UV-Vis spectrum of the title compound was also recorded and the electronic properties, such as Frontier orbitals and band gap energies were measured by TD-DFT approach. Total and partial density of state (TDOS and PDOS) and also overlap population density of state (OPDOS) diagrams analysis were presented. Global and local reactivity descriptors were computed to predict reactivity and reactive sites on the molecule. (1)H and (13)C NMR spectra by using gauge including atomic orbital (GIAO) method of studied compound were compared with experimental data obtained. Moreover, the thermodynamic properties were evaluated.


3,5-Difluoroaniline; DFT; FT-IR and FT-Raman spectra; NBO and DOS analysis; NMR and UV spectra

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