Molecular structure and vibrational spectra of three substituted 4-thioflavones by density functional theory and ab initio Hartree-Fock calculations.
Molecular structure and vibrational spectra of three substituted 4-thioflavones by density functional theory and ab initio Hartree-Fock calculations.
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通过密度泛函理论和从头算 Hartree-Fock 计算得出三种取代的 4-硫黄酮的分子结构和振动光谱。
DOI：
10.1016/j.saa.2010.11.022
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发表时间：
2011
期刊：
影响因子：
--
通讯作者：
Xian
中科院分区：
文献类型：
--
作者：
Xiao‐Hong Li;Xiangjie Liu;Xian
采用密度泛函B3 LYP方法，在6- 31 G * 和6-31+G** 基组水平上，计算了3种取代的4-硫杂蒽酮的基态振动频率.结构分析表明，所选化合物中存在氢键，且氢键长度随苯环上取代基共轭参数的增大而增大。提出了一种基于理论谐波波数分析的完整振动指认方法。绘制了标题化合物的理论红外光谱图。此外，注意到所选化合物显示出显著的抗福氏志贺菌活性。计算了一些电子性质和热力学参数。
The vibrational frequencies of three substituted 4-thioflavones in the ground state have been calculated using the Hartree–Fock and density functional method (B3LYP) with 6-31G* and 6-31+G** basis sets. The structural analysis shows that there exists H-bonding in the selected compounds and the hydrogen bond lengths increase with the augment of the conjugate parameters of the substituent group on the benzene ring. A complete vibrational assignment aided by the theoretical harmonic wavenumber analysis was proposed. The theoretical spectrograms for FT-IR spectra of the title compounds have been constructed. In addition, it is noted that the selected compounds show significant activity against Shigella flexniri. Several electronic properties and thermodynamic parameters were also calculated.