DFT insights into the structure, reactivity and radical scavenging activity of cycloartocarpesin,Journal of Physical Organic Chemistry

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DFT insights into the structure, reactivity and radical scavenging activity of cycloartocarpesin
Journal of Physical Organic Chemistry ( IF 1.9 ) Pub Date : 2021-05-21 , DOI: 10.1002/poc.4245
Aymard Didier Tamafo Fouegue _{1,

2} , Hilaire Tedongmo ₂ , Rahman Abdoul Ntieche ₁ , Julius Numbonui Ghogomu _{2,

3}

Affiliation

Daily increase in the number of patients suffering from illnesses due to reactive species has induced the permanent discovery and study of antioxidant compounds. The structure, reactivity, and antioxidant activity (AOA) of a phenolic compound named cycloartocarpesin (CAP), evaluated at DFT/B3LYP/6-31 + G(d,p) level, is reported herein in the gas, pentyl ethanoate, and water phases. Bader topological analysis revealed that two of the three O-H groups of CAP are involved in hydrogen bonds while the average local ionization energy (ALIE) and appropriate Fukui functions showed that electrons in the near vicinity of C₇, C₁₀, and C₁₂ are the least tightly held and can easily be attacked by radicals. Analysis of the transition state of the reaction between CAP and HOO^• radical shows that the proton coupled electron transfer process is not favored. Moreover, analyses of electronic spectra calculated at TD-DFT/B3LYP/6-31 + G(d,p) has interestingly demonstrate the ability of CAP to filtrate UVA, UVB, and UVC, thus exhibiting a photo-protective activity.

中文翻译：

DFT 对环果香素的结构、反应性和自由基清除活性的洞察

每天因活性物质而患病的患者人数不断增加，这促使人们对抗氧化化合物进行了永久性的发现和研究。在 DFT/B3LYP/6-31 + G(d,p) 水平上评估的一种名为环果香豆素 (CAP) 的酚类化合物的结构、反应性和抗氧化活性 (AOA) 在本文中以气体、乙酸戊酯和水相。Bader 拓扑分析表明，CAP 的三个 OH 基团中有两个参与氢键，而平均局部电离能 (ALIE) 和适当的 Fukui 函数表明，在 C ₇、C ₁₀和 C ₁₂附近的电子是最不牢固的，很容易受到激进分子的攻击。CAP和HOO ^•自由基反应的过渡态分析表明，质子耦合电子转移过程是不利的。此外，在 TD-DFT/B3LYP/6-31 + G(d,p) 计算的电子光谱分析有趣地证明了 CAP 过滤 UVA、UVB 和 UVC 的能力，从而表现出光保护活性。

更新日期：2021-05-21

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