FTIR and Raman Spectra Assignments and Electronic Structure Calculations for 3, 4-Difluoroaniline

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Authors

  • Virupakshi M. Bhumannavar Dept. of Physics, Author
  • Manjunath S. Hanagadakar Dept. of Chemistry, Author
  • Shrinath L. Patil Dept. of Mathematics, Author

Keywords:

FTIR, Raman spectra, assignments, electronic structure calculations, 3, 4-Difluoroaniline, spectral data, geometrical structure, ground state, excited state, experimental data

Abstract

Comprehensive investigation of geometrical and electronic structure in ground as well as the first excited state of 3, 4-Difluoroaniline (C6H5NF2) was carried out. The experimentally observed spectral data (FT-IR and FT-Raman) of the title compound was compared with the spectral data obtained by Electronic structures calculations, at the RHF/6-31G* and B3LYP/6-31G* basis set has been carried out. The molecular optimized geometry parameter like bond angle, bond length, stretching and bending force constants of title molecule were calculated.

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Published

2016-12-15

Issue

Vol. 12 No. 25 (2016): Journal of Advances in Science and Technology (JAST)

Section

Articles