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Journals / International Journal of Chemistry and Technology / 2020 / Cilt: 4 - Sayı: 2

Calculation of the infrared spectrum of 4-Cyanostyrene by Hartree-Fock (HF) and Density Functional Theory (DFT)

Kani ARICI
Rafet YILMAZ
Pages
156–161
Publication Date
2020-12-31
DOI
—
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AI Summary & Key Takeaways

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

The results were seen to be quite compatible with each other.

📌 3 Key Takeaways

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Objective & Hypothesis:In this study, the molecular geometry of 4-Cyanostyrene molecule was optimized by using the Hartree–Fock (HF) and density functional theory (DFT/B3LYP) with 6-311G(d,p) basis set in the ground state.
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Key Findings & Data:After the optimization, infrared vibration bands of 4-Cyanostyrene molecule were calculated by using the Hartree–Fock (HF) and density functional theory (DFT/B3LYP) with 6-311G(d,p) basis set.
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Conclusion & Impact:The results were seen to be quite compatible with each other.
🔬Design:Modeling & Simulation
📍Scope:Comprehensive Sample
⚙️Variables:4-Cyanostyrene · Harteree-Fock (HF) · density functional theory (DFT)

Abstract

In this study, the molecular geometry of 4-Cyanostyrene molecule was optimized by using the Hartree–Fock (HF) and density functional theory (DFT/B3LYP) with 6-311G(d,p) basis set in the ground state. After the optimization, infrared vibration bands of 4-Cyanostyrene molecule were calculated by using the Hartree–Fock (HF) and density functional theory (DFT/B3LYP) with 6-311G(d,p) basis set. The theoretically calculated vibrational frequencies were multiplied by a scalar factor to correlate to experimental results. These theoretically obtained frequencies were compared exactly with the experimental results of 4-Cyanostyrene. All calculated frequencies were discussed. Finally, the correlation graphs of the theoretical and experimental results were obtained. The results were seen to be quite compatible with each other.

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Cite This Article

ARICI, K., YILMAZ, R. (2020). Calculation of the infrared spectrum of 4-Cyanostyrene by Hartree-Fock (HF) and Density Functional Theory (DFT). International Journal of Chemistry and Technology, Cilt: 4 - Sayı: 2, 156–161. https://ajindex.com/articles/765670

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