Alessandro Rubbi, Damiano Tanini, Antonella Capperucci and Laura Orian*,
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引用次数: 0
摘要
近年来合成了一系列类似谷胱甘肽过氧化物酶的双有机碲化物，促使我们在理论上从ZORA-M06/TZ2P-ae//ZORA-OLYP/TZ2P水平上对它们被H2O2氧化的机理进行了研究。在密度泛函理论和激活应变分析的框架下，阐明了硫（S和Se vs Te）对反应能量学的作用。结果表明，β取代基的性质在催化活性中起作用，当碲被其较轻的兄弟姐妹（S或Se）取代时也发现了这一点。我们的研究结果为开发用于催化活化H2O2的小碳基有机分子提供了普遍和有用的见解。近年来合成了一系列类似谷胱甘肽过氧化物酶的双有机碲化物，促使我们在理论上从ZORA-M06/TZ2P-ae//ZORA-OLYP/TZ2P水平上对它们被H2O2氧化的机理进行了研究。
Glutathione Peroxidase-Like Activity of Functionalized Tellurides: Insights into the Oxidation Mechanism Through Activation Strain Analysis
The recent synthesis of a series of diorganotellurides as glutathione peroxidase mimics has prompted our in silico investigation on their oxidation mechanism by H2O2 at the ZORA-M06/TZ2P-ae//ZORA-OLYP/TZ2P level of theory. The role of the chalcogen (S and Se vs Te) on the energetics of the reactions has been elucidated within the framework of density functional theory and activation strain analysis. It emerges that the nature of the β-substituent plays a role in the catalytic activity that is found also when tellurium is replaced by its lighter siblings (S or Se). Our results provide general and useful insight for the development of small chalcogen-based organic molecules for the catalytic activation of H2O2.
The recent synthesis of a series of diorganotellurides as glutathione peroxidase mimics has prompted our in silico investigation on their oxidation mechanism by H2O2 at the ZORA-M06/TZ2P-ae//ZORA-OLYP/TZ2P level of theory.
期刊介绍：
Inorganic Chemistry publishes fundamental studies in all phases of inorganic chemistry. Coverage includes experimental and theoretical reports on quantitative studies of structure and thermodynamics, kinetics, mechanisms of inorganic reactions, bioinorganic chemistry, and relevant aspects of organometallic chemistry, solid-state phenomena, and chemical bonding theory. Emphasis is placed on the synthesis, structure, thermodynamics, reactivity, spectroscopy, and bonding properties of significant new and known compounds.
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