Conceptual DFT study of antioxidant activity of carotenoids and its radicals

IF 2.1 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY
Francisco J. Tenorio, David Alejandro Hernandez
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引用次数: 0

Abstract

Here, we report the conceptual density functional theory reactivity indexes, electronegativity, hardness, and electrophilicity calculated from carotene molecules. Carotenoids are lipophilic pigments produced by plants with a sizeable conjugated polyene chain. Computational chemistry proposes two mechanisms of antioxidant activity: donating a hydrogen atom and donating an electron to the radical. The bond dissociation enthalpy characterizes the first mechanism, and ionization energy helps the analysis through the second mechanism. This article discusses the antioxidant activity of carotenoids and their radicals through conceptual density functional theory reactivity indexes, such as ionization energy, electronegativity, hardness, and electrophilicity. Graphics of molecular orbitals are also useful to explain the reactivity.

类胡萝卜素及其自由基抗氧化活性的概念DFT研究
在这里,我们报告了概念密度泛函理论,反应性指数,电负性,硬度,和亲电性从胡萝卜素分子计算。类胡萝卜素是由具有相当大的共轭多烯链的植物产生的亲脂色素。计算化学提出了两种抗氧化活性机制:给一个氢原子和给一个电子给自由基。键解离焓表征了第一种机理,电离能有助于通过第二种机理进行分析。本文从电离能、电负性、硬度和亲电性等概念密度泛函理论反应性指标探讨了类胡萝卜素及其自由基的抗氧化活性。分子轨道图对解释反应性也很有用。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
Structural Chemistry
Structural Chemistry 化学-化学综合
CiteScore
3.80
自引率
11.80%
发文量
227
审稿时长
3.7 months
期刊介绍: Structural Chemistry is an international forum for the publication of peer-reviewed original research papers that cover the condensed and gaseous states of matter and involve numerous techniques for the determination of structure and energetics, their results, and the conclusions derived from these studies. The journal overcomes the unnatural separation in the current literature among the areas of structure determination, energetics, and applications, as well as builds a bridge to other chemical disciplines. Ist comprehensive coverage encompasses broad discussion of results, observation of relationships among various properties, and the description and application of structure and energy information in all domains of chemistry. We welcome the broadest range of accounts of research in structural chemistry involving the discussion of methodologies and structures,experimental, theoretical, and computational, and their combinations. We encourage discussions of structural information collected for their chemicaland biological significance.
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