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Dergiler / 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
Sayfa
156–161
Yayın Tarihi
2020-12-31
DOI
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⚡ TL;DR(1 Cümlede Hızlı Çıkarım)

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

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Amaç & Hipotez: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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Temel Bulgular & Veri: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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Sonuç & Katkı:The results were seen to be quite compatible with each other.
🔬Tür:Modelleme & Sayısal Simülasyon
📍Kapsam:Genişletilmiş Akademik Örneklem
⚙️Değişkenler: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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Bu Makaleye Atıf Yap

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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