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- Title
Structural, Spectroscopic (FT-IR, Raman, NMR and UV-Vis.) and Computational Studies on Nphenylpropanamide.
- Authors
ÖZTÜRK, Nuri; GÖKCE, Halil; ALPASLAN, Gökhan; BİNGÖL ALPASLAN, Yelda; ALAŞALVAR, Can
- 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 Nphenylpropanamide 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.
- Subjects
FOURIER transform infrared spectroscopy; CRYSTAL structure; AMIDES; VIBRATIONAL spectra; MOLECULAR orbitals
- Publication
Journal of the Institute of Science & Technology / Iğdır Üniversitesi Fen Bilimleri Enstitüsü Dergisi, 2019, Vol 9, Issue 2, p823
- ISSN
2146-0574
- Publication type
Article
- DOI
10.21597/jist.497231