论文标题
最近通过密度功能理论估算的甲醇中阿托伐他汀的根本清除特性的批判性分析
Critical analysis of radical scavenging properties of atorvastatin in methanol recently estimated via density functional theory
论文作者
论文摘要
在这种交流中，我们引起人们对瘟疫最近报道甲醇中阿托伐他汀（ATV）抗氧化特性的严重缺陷的注意。首先，我们强调的是，大约400 \的O-H键解离能（BDE）先前报道的KCAL/MOL是完全错误的。此外，我们提出了结果，反驳了先前的主张，即ATV的质子亲和力（PA）小于抗坏血酸的质子亲和力（PA）。毫无根据的主张依赖 文献中循环的PA抗坏血酸的数据不正确。此外，我们纠正了化学反应性指数的值（例如，化学硬度，亲电度指数，电感和电载功率），这些功率先前是通过Kohn-Sham Homo和Lumo Energies估算的。最后，我们对\ ce {o-h}键解离焓的更新值（bde = 91.4 \，kcal/mol）和电子传递焓（ETE = 105.7 \，kcal/mol）试探性地表明直接H原子转移（HAT）和顺序Proton Electon Electon转移（Splet）可能是直接的。
In this communication we draw attention on serious flaws that plague recently reported antioxidant properties of atorvastatin (ATV) in methanol. First and foremost, we emphasize that the O-H bond dissociation energies (BDE) of about 400\,kcal/mol previously reported are completely wrong. Further, we present results refuting the previous claim that the proton affinity (PA) of ATV is smaller than that of the ascorbic acid. That unfounded claim relies on incorrect data for PA's ascorbic acid (which we correct here) circulated in the literature. Further, we correct the values of the chemical reactivity indices (e.g., chemical hardness, electrophilicity index, electroaccepting and electrodonating powers), which were inadequately estimated previously via Kohn-Sham HOMO and LUMO energies. Finally, our updated values for \ce{O-H} bond dissociation enthalpy (BDE = 91.4\,kcal/mol) and electron transfer enthalpy (ETE = 105.7\,kcal/mol) tentatively suggest that direct H-atom transfer (HAT) and sequential proton loss electron transfer (SPLET) may coexist.
