芦丁分子的 FT-IR、FT-Raman、FT-NMR 光谱和量子化学计算研究。
Investigations of FT-IR, FT-Raman, FT-NMR spectra and quantum chemical computations of Esculetin molecule.
机构信息
Department of Physics, Ahi Evran University, 40040 Kirsehir, Turkey.
出版信息
Spectrochim Acta A Mol Biomol Spectrosc. 2013 Apr;106:25-33. doi: 10.1016/j.saa.2012.12.043. Epub 2012 Dec 23.
In this work, we report a combined experimental and theoretical study on molecular structure, vibrational spectra and electronic properties of Esculetin (ESC). The FT-IR, FT-Raman and FT-NMR spectra have been recorded and analyzed. The molecular geometry, harmonic vibrational frequencies, chemical shifts, HOMO, LUMO energies and molecular electrostatic potential map of ESC have been calculated by using Density Functional Theory (B3LYP) with 6-311G++(d,p), cc-pVDZ, cc-pVQZ and cc-pVTZ basis sets.
在这项工作中，我们报告了一个关于秦皮素（ESC）的分子结构、振动光谱和电子性质的实验和理论综合研究。记录并分析了 FT-IR、FT-Raman 和 FT-NMR 光谱。利用密度泛函理论（B3LYP），采用 6-311G++（d，p）、cc-pVDZ、cc-pVQZ 和 cc-pVTZ 基组，计算了 ESC 的分子几何形状、简正振动频率、化学位移、HOMO、LUMO 能量和分子静电势图。
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