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Journals / Iğdır Üniversitesi Fen Bilimleri Enstitüsü Dergisi / 2019 / Cilt: 9 - Sayı: 2

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

Nuri ÖZTÜRK
Halil GÖKCE
Gökhan ALPASLAN
Yelda BİNGÖL ALPASLAN
Can ALAŞALVAR
Pages
823–834
Publication Date
2019-06-01
DOI
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AI Summary & Key Takeaways

AI Insight
⚡ TL;DR(Too Long; Didn't Read)

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.

📌 3 Key Takeaways

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Objective & Hypothesis:Structural, vibrational, magnetic and electronic properties of N-phenylpropanamide were analyzed experimentally and theoretically.
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Key Findings & Data: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.
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Conclusion & Impact: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.
🔬Design:Modeling & Simulation
📍Scope:Comprehensive Sample
⚙️Variables:N-phenylpropanamide · DFT · FT-IR

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.

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Cite This Article

ÖZTÜRK, N., GÖKCE, H., ALPASLAN, G., ALPASLAN, Y. B., ALAŞALVAR, C. (2019). Structural, Spectroscopic (FT-IR, Raman, NMR and UV-Vis.) and Computational Studies on Nphenylpropanamide. Iğdır Üniversitesi Fen Bilimleri Enstitüsü Dergisi, Cilt: 9 - Sayı: 2, 823–834. https://ajindex.com/articles/256646

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References (8)

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