Computational Exploration of Mechanistic Avenues in Metal-Free CO2 Reduction to CO by Disilyne Bisphosphine Adduct and Phosphonium Silaylide,Chemistry - An Asian Journal

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Computational Exploration of Mechanistic Avenues in Metal-Free CO2 Reduction to CO by Disilyne Bisphosphine Adduct and Phosphonium Silaylide
Chemistry - An Asian Journal ( IF 3.5 ) Pub Date : 2021-09-09 , DOI: 10.1002/asia.202100847
Sayan Dutta ₁ , Kalyan Singh ₁ , Debasis Koley ₁

Affiliation

We have carried out extensive computational investigations to explore the mechanistic avenues in CO₂ reduction to CO by donor-stabilized disilyne bisphosphine adduct and phosphonium silaylide using density functional theory calculations. Both the theoretically predicted reaction mechanisms reveal the crucial role of silicon-centered lone pairs in CO₂ activations and generation of key intermediates possessing enormous strain in the Si−C−O ring, which plays the pivotal role in CO extrusion.

中文翻译：

二甲硅烷双膦加合物和磷硅化物无金属 CO2 还原为 CO 的机理途径的计算探索

我们已经进行了广泛的计算研究，以使用密度泛函理论计算探索通过供体稳定的二甲硅烷双膦加合物和磷硅化物将CO ₂还原为 CO的机理途径。两种理论预测的反应机制都揭示了以硅为中心的孤对对在 CO ₂活化中的关键作用，以及在 Si-C-O 环中产生具有巨大应变的关键中间体，这在 CO 挤出中起关键作用。

更新日期：2021-11-03

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