Its optimized structure parameters (bond lengths, bond angles and torsion angles), vibrational frequencies and chemical shift values were listed and, compared with the corresponding experimental results.
📌 3 Maddede Bu Makale
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Amaç & Hipotez:In this study, firstly the minimum energy structure of the title compound was determined by a result of the scanning of the potential energy surface at DFT(B3LYP)/6-31 G (d, p) from -180o to -180o at 20o steps at a dihedral angle.
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Temel Bulgular & Veri:Then, the ground state optimized structure and spectral results of the molecule were calculated by using DFT(B3LYP) method at 6-311++G(d,p) level of theory.
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Sonuç & Katkı:Its optimized structure parameters (bond lengths, bond angles and torsion angles), vibrational frequencies and chemical shift values were listed and, compared with the corresponding experimental results.
🔬Tür:Araştırma Makalesi
📍Kapsam:Genişletilmiş Akademik Örneklem
⚙️Değişkenler:Optimization · Epicatechin · Vibrational Frequency
Abstract
In this study, firstly the minimum energy structure of the title compound was determined by a result of the scanning of the potential energy surface at DFT(B3LYP)/6-31 G (d, p) from -180o to -180o at 20o steps at a dihedral angle. Then, the ground state optimized structure and spectral results of the molecule were calculated by using DFT(B3LYP) method at 6-311++G(d,p) level of theory. Its optimized structure parameters (bond lengths, bond angles and torsion angles), vibrational frequencies and chemical shift values were listed and, compared with the corresponding experimental results.
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