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Journals / Sakarya University Journal of Science / 2013 / Cilt: 17 Sayı: 3

Ab Inito Calculations on Adipic Acid

Adipik Asit Üzerine Ab İnitio Hesaplamaları

Mustafa ÇETİN
Yusuf ATALAY
Davut AVCI
Pages
357–362
Publication Date
2013-06-01
DOI
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AI Summary & Key Takeaways

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

Parameters were related to the linear correlation plot of computed data versus experimental C NMR, H NMR chemical shifts values and IR data.

📌 3 Key Takeaways

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Objective & Hypothesis:Geometric optimization, vibrational spectra and GIAO (gauge including atomic orbital) C NMR, H NMR chemical shift calculations were carried out by using Hartree-Fock (HF) method and density functional method (B3LYP) with the 6-31G(d) basis set.
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Key Findings & Data:These methods are proposed as a tool to be applied in the structural characterization of adipic acid, thus providing useful support in the interpretation of experimental NMR data and IR data.
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Conclusion & Impact:Parameters were related to the linear correlation plot of computed data versus experimental C NMR, H NMR chemical shifts values and IR data.
🔬Design:Modeling & Simulation
📍Scope:Comprehensive Sample
⚙️Variables:DFT · 13C NMR ve 1H NMR spektrumlar · IR spektrumlar

Abstract

Geometric optimization, vibrational spectra and GIAO (gauge including atomic orbital) C NMR, H NMR chemical shift calculations were carried out by using Hartree-Fock (HF) method and density functional method (B3LYP) with the 6-31G(d) basis set. These methods are proposed as a tool to be applied in the structural characterization of adipic acid, thus providing useful support in the interpretation of experimental NMR data and IR data. Parameters were related to the linear correlation plot of computed data versus experimental C NMR, H NMR chemical shifts values and IR data.

Özet

Geometric optimization, vibrational spectra and GIAO (gauge including atomic orbital) 13C NMR, 1H NMR chemical shift calculations were carried out by using Hartree-Fock (HF) method and density functional method (B3LYP) with the 6-31G(d) basis set. These methods are proposed as a tool to be applied in the structural characterization of adipic acid, thus providing useful support in the interpretation of experimental NMR data and IR data. Parameters were related to the linear correlation plot of computed data versus experimental 13C NMR, 1H NMR chemical shifts values and IR data

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Cite This Article

ÇETİN, M., ATALAY, Y., AVCI, D. (2013). Ab Inito Calculations on Adipic Acid. Sakarya University Journal of Science, Cilt: 17 Sayı: 3, 357–362. https://ajindex.com/articles/942467

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