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Paper Information

Journal:   JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY   spring 2018 , Volume 15 , Number 1; Page(s) 79 To 85.

Theoretical structural analysis of 3-CHLORO-4-FLUORO-ANILINE

* School of science, University of Management and Technology, Lahore, Pakistan / Institute of Biochemistry University of Balochistan, Quetta, Pakistan
This study was designed to compute the spectroscopic properties of aniline family, and educates the 3chloro-4-fluoro-aniline, which have unique pharmaceutical important. The structural and spectroscopic properties were investigated using a quantum calculation. The density functional theory approach at B3LYP/6– 31G (d) data set is apply. IR and UV-Visible spectrophotometric estimated through GAMESS, Raman spectrogram was obtain through Gaussian and NMR C1 and C13 spectrums were also predicted through computational methods. After obtaining the results, they were tabulated. The results of current computational analysis is in sense useful to predict even a complex aniline precursor and advantage of the current computational strategy is beneficial for other aniline molecules containing chlorine and fluorine atoms. The success of this Density function theoretical results opens a pathway to apply a correct algorithm and a force field for the assignments of aniline family spectroscopy property.
Keyword(s): Spectroscopy,Virtual calculation,amino benzene,DFT
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