Other theoretical calculations were made and results were plausible when compared with experimental data.
📌 3 Maddede Bu Makale
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Amaç & Hipotez:Potassium acetate (C2H3KO2) is an essential macromineral for the human body and it is been used in many areas due to its stellar properties.
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Temel Bulgular & Veri:In this study, C2H3KO2 was optimized by applying the density functional theory (DFT) using Gaussian program.
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Sonuç & Katkı:Other theoretical calculations were made and results were plausible when compared with experimental data.
🔬Tür:Araştırma Makalesi
📍Kapsam:Genişletilmiş Akademik Örneklem
⚙️Değişkenler:Potassium Acetate · Density function theory (DFT) · Molecular orbitals
Abstract
Potassium acetate (C2H3KO2) is an essential macromineral for the human body and it is been used in many areas due to its stellar properties. In this study, C2H3KO2 was optimized by applying the density functional theory (DFT) using Gaussian program. The highest occupied molecular orbital (HOMO) and lowest occupied molecular orbital (LUMO) were plotted. Also, based on the obtained results, the band gap energy was calculated. In addition, the obtained FTIR was compared with its corresponding experimental result. Beside, ultraviolet to visible spectroscopy for the (C2H3KO2) molecule was illustrated. Other theoretical calculations were made and results were plausible when compared with experimental data.
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