Glossman-Mitnik Daniel
NANOCOSMOS Virtual Lab, CIMAV, Miguel de Cervantes 120, Complejo Industrial Chihuahua, Chihuahua, Chih 31109, Mexico.
Chem Cent J. 2013 Sep 16;7(1):155. doi: 10.1186/1752-153X-7-155.
Chemicals generically referred to as flavonoids belong to the group of phenolic compounds and constitute an important group of secondary metabolites due to their applications as well as their biochemical properties. Flavonoids, which share a common benzo- γ-pyrone structure, constitute a kind of compound which are highly ubiquitous in the plant kingdom.
The M06 family of density functionals has been assessed for the calculation of the molecular structure and properties of the Naringenin flavonoid. The chemical reactivity descriptors have been calculated through Conceptual DFT. The active sites for nucleophilic and electrophilic attacks have been chosen by relating them to the Fukui function indices and the dual descriptor f(2)(r). A comparison between the descriptors calculated through vertical energy values and those arising from the Koopmans' theorem approximation have been performed in order to check for the validity of the last procedure.
The M06 family of density functionals (M06, M06L, M06-2X and M06-HF) used in the present work leads to the same qualitatively and quantitatively similar description of the chemistry and reactivity of the Naringenin molecule, yielding reasonable results. However, for the case of the M06-2X and M06-HF density functionals, which include a large portion of HF exchange, the calculations considering the validity of the Koopmans' theorem lead to negative electron affinities.
通常被称为类黄酮的化学物质属于酚类化合物，由于其应用和生化特性，它们构成了一类重要的次生代谢产物。类黄酮具有共同的苯并 -γ- 吡喃结构，是植物界中广泛存在的一类化合物。
已评估了密度泛函理论的M06族用于计算柚皮素类黄酮的分子结构和性质。通过概念性密度泛函理论计算了化学反应性描述符。通过将亲核和亲电攻击的活性位点与福井函数指数和双描述符f(2)(r)相关联来选择。为了检验最后一种方法的有效性，对通过垂直能量值计算的描述符与基于库普曼斯定理近似产生的描述符进行了比较。
本工作中使用的密度泛函理论的M06族（M06、M06L、M06 - 2X和M06 - HF）对柚皮素分子的化学性质和反应性给出了定性和定量上相似的描述，结果合理。然而，对于包含大量HF交换的M06 - 2X和M06 - HF密度泛函的情况，考虑库普曼斯定理有效性的计算导致了负电子亲和能。
