论文标题
点击中的催化作用化学反应由空腔量子真空波动控制：endo/exo diels-alder反应的情况
Catalysis in Click Chemistry Reactions Controlled by Cavity Quantum Vacuum Fluctuations: The Case of endo/exo Diels-Alder Reaction
论文作者
论文摘要
实现化学反应速度和立体选择性的控制，可以实现化学和制药行业的化学中圣杯之一。光学或纳米质腔中的强烈相互作用可能会提供旋钮以达到这种控制。在这项工作中，我们使用量子电动力学耦合簇（QED-CC）方法证明了两个选定的Diels-Alder Cycloadition反应的光腔的催化和选择性控制。在本文中，我们发现，通过改变分子取向相对于空腔模式的极化，可以显着抑制或选择性地增强反应，从而根据需要产生主要的内托或Exo产品。这项工作突出了使用光腔的量子真空波动来调节Diels-Alder Cycloadition反应的速率并以实用和非侵入性的方式实现立体选择性的潜力。我们希望目前的发现将适用于在较强的轻度耦合条件下的一组相关的单击化学反应。
Achieving control over chemical reaction's rate and stereoselectivity realizes one of the Holy Grails in chemistry that can revolutionize chemical and pharmaceutical industries. Strong light-matter interaction in optical or nanoplasmonic cavities might provide the knob to reach such control. In this work, we demonstrate the catalytic and selectivity control of an optical cavity for two selected Diels-Alder cycloaddition reactions using the quantum electrodynamics coupled cluster (QED-CC) method. Herein, we find that by changing the molecular orientation with respect to the polarization of the cavity mode the reactions can be significantly inhibited or selectively enhanced to produce major endo or exo products on demand. This work highlights the potential of utilizing quantum vacuum fluctuations of an optical cavity to modulate the rate of Diels-Alder cycloaddition reactions and to achieve stereoselectivity in a practical and non-intrusive way. We expect that the present findings will be applicable to a larger set of relevant click chemical reactions under strong light-matter coupling conditions.
