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Dergiler / Caucasian Journal of Science / 2021 / Cilt: 8 - Sayı: 2

(4-Carbamoylphenyl)Boronic Acid: A DFT Study On The Structural And Spectral Properties

Ahmet KUNDURACIOĞLU
Sayfa
209–223
Yayın Tarihi
2021-12-31
DOI
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⚡ TL;DR(1 Cümlede Hızlı Çıkarım)

The calculated values and experimental results were observed to be in perfect agreement in an error margin between 0,1% and 3%.

📌 3 Maddede Bu Makale

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Amaç & Hipotez:Title compound; CAPBA was analyzed via computational methods using the DFT method in the B3LYP level and 6.31G* basis set.
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Temel Bulgular & Veri:The SPARTAN-14 software was used for computational analysis.
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Sonuç & Katkı:The calculated values and experimental results were observed to be in perfect agreement in an error margin between 0,1% and 3%.
🔬Tür:Araştırma Makalesi
📍Kapsam:Genişletilmiş Akademik Örneklem
⚙️Değişkenler:DFT · Boronic acid derivatives · molecular structure

Abstract

Title compound; CAPBA was analyzed via computational methods using the DFT method in the B3LYP level and 6.31G* basis set. The SPARTAN-14 software was used for computational analysis. The calculated results were compared to experimental values from the literature. Bond lengths, bond angles, dihedral angles and electronic properties were investigated and explicated according to spectroscopic knowledge. The calculated values and experimental results were observed to be in perfect agreement in an error margin between 0,1% and 3%.

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Bu Makaleye Atıf Yap

KUNDURACIOĞLU, A. (2021). (4-Carbamoylphenyl)Boronic Acid: A DFT Study On The Structural And Spectral Properties. Caucasian Journal of Science, Cilt: 8 - Sayı: 2, 209–223. https://ajindex.com/articles/746153

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Kaynakça (8)

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