A Systematic Computational Study on Flavonoids
A Systematic Computational Study on Flavonoids
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DOI：
10.3390/ijms11052017
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发表时间：
2010-05-01
影响因子：
5.6
通讯作者：
Aparicio, Santiago
中科院分区：
文献类型：
--
作者：
Aparicio, Santiago
通过系统的B3 LYP/6-311++G** 计算研究分析了17种黄酮类化合物，目的是了解决定其气相结构和能量性质的分子因素。以系统的方式选择黄酮类化合物，以推断羟基的数量和相对位置对分子性质的影响。每种黄酮类化合物的不同构象进行了分析，并通过计算相应的扭转配置文件的分子内氢键的强度和拓扑结构进行了研究。原子在一个分子中，和自然键轨道方法被应用到电荷分布沿沿着所研究的分子，和分子内氢键的分析。通过全几何优化研究了分子形状，并通过二面角扫描分析了邻苯二酚环的位置。
17 selected flavones derivatives, flavonoids, were analyzed through a systematic B3LYP/6-311++G** computational study with the aim of understanding the molecular factors that determine their structural and energetic properties in gas phase. Flavonoids were selected in a systematic way to infer the effect of the number and relative positions of hydroxyl groups on molecular properties. Different conformers for each flavonoid were analyzed and the strength and topology of the intramolecular hydrogen bonds studied through the computation of the corresponding torsional profiles. Atoms in a Molecule, and Natural Bond Orbital methodology was applied to the analysis of charge distribution along the studied molecules, and the intramolecular hydrogen bonds. Molecular shapes were studied through full geometry optimization, and the position of the catechol ring analyzed through dihedral scans.