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首页> 外文期刊>The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical >Predicting Facile Epoxidation of the Diamond (100) Surface by Dioxiranes and Subsequent Ring-Opening Reactions with Nucleophiles
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Predicting Facile Epoxidation of the Diamond (100) Surface by Dioxiranes and Subsequent Ring-Opening Reactions with Nucleophiles

机译：预测二恶英和随后的与亲核试剂的开环反应对金刚石（100）表面的容易环氧化

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摘要

By means of density functional theory coupled with effective cluster models,we have theoretically predicted the viability of epoxidation of the diamond (100) surface by organic dioxiranes.In addition,subsequent ring-opening reactions of the as-formed epoxide surface species with some nucleophiles,including water,ammonia,and alcohol,have also been explored.The facile epoxidation of diamond (100) by dioxiranes presents a new alternative for oxidation of the diamond (100) surface.More importantly,the as-formed epoxide-like surface species would be a useful springboard for further functionalizations of the diamond surface given the well-known abundant chemistry of organic epoxides.Therefore,this approach provides another new route to chemical functionalization of the diamond surface,which is potentially useful for leading to the improvement of diamond behavior and constructing new hybrid diamond-based materials for wide potential applications in many fields.In perspective,implications for other theoretical work are also discussed.
机译：借助密度泛函理论和有效的簇模型，我们从理论上预测了有机二恶英对钻石（100）表面进行环氧化的可行性。此外，随后形成的环氧化物表面物种与某些亲核试剂的开环反应二恶英酮对钻石（100）的轻松环氧化为钻石（100）表面的氧化提供了一种新的替代方法。更重要的是，形成的环氧化物状表面物种鉴于众所周知的有机环氧化物的丰富化学性质，它将成为进一步实现金刚石表面功能化的有用跳板。因此，该方法提供了另一种实现金刚石表面化学功能化的新途径，这可能有助于改善金刚石表面行为并构建新的混合金刚石基材料，以在许多领域中具有广泛的潜在应用。还讨论了其他理论工作。

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