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Journals / Journal of Spectroscopy and Molecular Sciences / 2020 / Cilt: 2 Sayı: 2

Investigation molecular and radical structures of three-carboxyfuran by DFT and EPR on gas-phase

Ebru Karakaş Sarıkaya(Necmettin Erbakan University)0000-0003-2149-9341
Pages
44–50
Publication Date
2020-12-31
DOI
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AI Summary & Key Takeaways

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

Finally, calculated values are compared with experimental data.

📌 3 Key Takeaways

🎯
Objective & Hypothesis:Three-carboxyfuran (C5H4O3) is a member of organic compounds.
📊
Key Findings & Data:Then the conformations obtained as a result of this calculation were optimized by using B3LYP functional of DFT with using 6-311++G(d,p) basis sets.
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Conclusion & Impact:Finally, calculated values are compared with experimental data.
🔬Design:Modeling & Simulation
📍Scope:Comprehensive Sample
⚙️Variables:Three-carboxyfuran · Molecular Modelling · DFT

Abstract

Three-carboxyfuran (C5H4O3) is a member of organic compounds. The structure, radical properties, and Electron paramagnetic resonance (EPR) parameters of this organic compound were studied using computational methods. Conformational analysis, which examines the potential energy surface of the molecule in order to determine the stable structure of the molecule, was performed with the Spartan program. Then the conformations obtained as a result of this calculation were optimized by using B3LYP functional of DFT with using 6-311++G(d,p) basis sets. Thanks to geometry optimization calculations, conformations energies were obtained. And stable conformer was detected. And then radicals were modeled by using the conformer that has the lowest energy. Finally, calculated values are compared with experimental data.

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Cite This Article

Sarıkaya, E. K. (2020). Investigation molecular and radical structures of three-carboxyfuran by DFT and EPR on gas-phase. Journal of Spectroscopy and Molecular Sciences, Cilt: 2 Sayı: 2, 44–50. https://ajindex.com/articles/1512690

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