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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Benchmarking Antioxidant-Related Properties for Gallic Acid through the Use of DFT, MP2, CCSD, and CCSD(T) Approaches
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Benchmarking Antioxidant-Related Properties for Gallic Acid through the Use of DFT, MP2, CCSD, and CCSD(T) Approaches

机译：通过使用DFT，MP2，CCSD和CCSD（T）方法，基准针对无碱的抗氧化性能的Gallic酸的性质

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摘要

We present a benchmark investigation on the O–H bond dissociation enthalpies (BDEs) and ionization potential (IP) for gallic acid (GA), a widely known polyphenolic antioxidant. These properties were determined in the gas-phase and in water through the use of density functional theory (DFT), second-order M?ller–Plesset perturbation theory (MP2), coupled-cluster with single and double excitations (CCSD), and coupled-cluster with single and double excitations as well as perturbative inclusion of triples (CCSD(T)). The 6-311++G(df,p), cc-pVDZ, aug-cc-pVDZ, cc-pVTZ, and aug-cc-pVTZ basis sets were used. Regarding DFT functionals, the M06-2X provided the best agreement for the BDEs when compared to the corresponding CCSD(T)/aug-cc-pVTZ results; M06-2X was also found to be the most suitable for probing the IP for the protonated forms of GA while LC-ωPBE was the most reliable in the case of deprotonated GA. Given that these properties represent important descriptors for examining mechanisms related to the antioxidant potential of a given polyphenol, we hope that the present work can serve as a guide for computational chemists venturing in the field.
机译：我们对广为人知的多酚抗氧化剂没食子酸（GA）的O–H键离解焓（BDEs）和电离电位（IP）进行了基准研究。利用密度泛函理论（DFT）、二阶M？Leller–Plesset微扰理论（MP2）、单激发和双激发耦合团簇（CCSD）、单激发和双激发耦合团簇以及三重态微扰包含（CCSD（T））。使用了6-311++G（df，p）、cc-pVDZ、aug-cc-pVDZ、cc-pVTZ和aug-cc-pVTZ基集。关于DFT泛函，与相应的CCSD（T）/aug-cc pVTZ结果相比，M06-2X为BDE提供了最佳一致性；还发现M06-2X最适合探测GA质子化形式的IP，而LC-ωPBE在脱质子化GA的情况下最可靠。鉴于这些特性代表了检查与给定多酚抗氧化潜力相关机制的重要描述符，我们希望，目前的工作可以作为计算化学家在该领域冒险的指南。

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