用密度泛函理论模拟基本条件下SN2硅氧烷键水解反应机理及其对石英溶解的影响

IF 2.6 3区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

ACS Earth and Space Chemistry Pub Date : 2026-05-21 Epub Date: 2026-04-28 DOI:10.1021/acsearthspacechem.5c00356

Heath D. Watts, and , James D. Kubicki*,

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引用次数: 0

摘要

利用扩展的硅酸盐分子簇进行密度泛函理论计算，以确定SN2机制是否可以解释在碱性条件下观察到的石英溶解活化能。SN2机制中，OH -攻击Q1 Si，同时Na+电荷平衡相邻硅氧烷桥接O原子。

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Modeling an SN2 Reaction Mechanism for Hydrolysis of Siloxane Linkages with Density Functional Theory under Basic Conditions and Implications for Dissolution of Quartz

An extended silicate molecular cluster was used to perform density functional theory calculations to determine if an S_N2 mechanism, where OH^– attacks a Q¹ Si coupled with Na⁺ charge balancing an adjacent siloxane bridging O atom, could explain the observed energy of activation of quartz dissolution under basic conditions.

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来源期刊

ACS Earth and Space Chemistry Earth and Planetary Sciences-Geochemistry and Petrology

CiteScore

5.30

自引率

11.80%

发文量

249

期刊介绍： The scope of ACS Earth and Space Chemistry includes the application of analytical, experimental and theoretical chemistry to investigate research questions relevant to the Earth and Space. The journal encompasses the highly interdisciplinary nature of research in this area, while emphasizing chemistry and chemical research tools as the unifying theme. The journal publishes broadly in the domains of high- and low-temperature geochemistry, atmospheric chemistry, marine chemistry, planetary chemistry, astrochemistry, and analytical geochemistry. ACS Earth and Space Chemistry publishes Articles, Letters, Reviews, and Features to provide flexible formats to readily communicate all aspects of research in these fields.