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Dergiler / 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
Sayfa
823–834
Yayın Tarihi
2019-06-01
DOI
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⚡ TL;DR(1 Cümlede Hızlı Çıkarım)

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 Maddede Bu Makale

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Amaç & Hipotez:Structural, vibrational, magnetic and electronic properties of N-phenylpropanamide were analyzed experimentally and theoretically.
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Temel Bulgular & Veri: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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Sonuç & Katkı: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.
🔬Tür:Modelleme & Sayısal Simülasyon
📍Kapsam:Genişletilmiş Akademik Örneklem
⚙️Değişkenler: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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Bu Makaleye Atıf Yap

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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Kaynakça (8)

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