Structural, Spectroscopic (FT-IR, Raman, NMR and UV-Vis.) and Computational Studies on Nphenylpropanamide

Authors : Nuri ÖZTÜRK, Halil GÖKCE, Gökhan ALPASLAN, Yelda BİNGÖL ALPASLAN, Can ALAŞALVAR

Pages : 823-834

Doi:10.21597/jist.497231

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Publication Date : 2019-06-01

Article Type : Research Paper

Abstract :Structural, vibrational, magnetic and electronic properties of N-phenylpropanamide were analyzed experimentally and theoretically. The molecular geometry optimization parameters, vibrational wavenumbers, proton and carbon NMR chemical shifts, frontier molecular orbitals and UV-Vis. wavelengths were computed with DFT/B3LYP method at the 6-311+G(d,p) basis set to compare the experimental data obtained from the literature. Calculated harmonic vibrational wavenumber assignments were obtained from the potential energy distribution (PED) analysis. Considering that the N-H…O intermolecular hydrogen bond interaction in crystal packing of N-phenylpropanamide may exist, molecular structure parameters and vibration frequencies of these groups in this interaction were investigated. UV-Vis. electronic absorption parameters, HOMO-LUMO analyses and molecular electrostatic potential (MEP) surface of N-phenylpropanamide were studied to explicate electronic transitions, intramolecular charge transfer and interaction sites in the molecule.
Keywords : N phenylpropanamide, DFT, FT IR, Raman, NMR, UV Vis