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Journal of Applied Spectroscopy

, Volume 86, Issue 4, pp 715–725 | Cite as

Synthesis and Computational Studies of Molecular Structure and Vibrational Spectra of 2-Amino-4-(4-Nitrophenyl)-4H-Pyrano-[3,2-H]Quinolines

  • P. Kour
  • A. Kumar
  • A. Uppal
  • Y. Khajuria
  • V. K. SinghEmail author
Article
  • 16 Downloads

We have disclosed the synthesis of pyranoquinoline derivatives via a one-pot reaction of 4-nitro benz aldehyde, malononitrile/ethyl cyanoacetate and 8-hydroxyquinoline using 30 mol.% DMAP in ethanol under reflux conditions. The Fourier transform infrared spectra of ethyl 2-amino-4-(4-nitrophenyl)-4H-pyra no[3,2-h]quinoline-3-carboxylate were recorded within the range 4000–400 cm–1. The Hartree–Fock and density functional theory on the 6-311G basis set have been utilized to calculate molecular geometry, vibrational frequencies, atomic charges and thermodynamic parameters. Further, the vibrational energy distribution analysis program was applied to assign the vibrational wavenumbers based on potential energy distribution. The HOMO–LUMO energies, the temperature dependence of the thermodynamic properties, the total electron density, and molecular electrostatic potential maps are also studied.

Keywords

Hartree–Fock density functional theory Fourier transform infrared spectra vibrational energy distribution analysis HOMO–LUMO 

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© Springer Science+Business Media, LLC, part of Springer Nature 2019

Authors and Affiliations

  • P. Kour
    • 1
  • A. Kumar
    • 1
  • A. Uppal
    • 1
  • Y. Khajuria
    • 1
  • V. K. Singh
    • 1
    Email author
  1. 1.Shri Mata Vaishno Devi University, Faculty of SciencesKatraIndia

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