在真实时空中成像的构象特异性化学
Conformer-specific Chemistry Imaged in Real Space and Time
摘要：
分子的构象异构体或构象异构体在化学和生物学中起着决定性作用。然而，研究化学反应动力学的实验方法通常不是一致性敏感的。本文报道了α-水芹烯电环开环反应的气相兆电子伏超快电子衍射研究。我们直接形象的一组特定的α-水芹烯的构象演变成产品异构体预测的伍德沃德-霍夫曼规则在真实的空间和时间。我们的实验结果与非绝热量子分子动力学模拟，这提供了前所未有的详细构象如何影响光诱导开环反应的时间尺度和量子效率的定量协议。由于大量的构象在有机化学中的流行，我们的研究结果影响了我们对化学和生物学中反应动力学的一般理解。
英文摘要：
Conformational isomers or conformers of molecules play a decisive role in chemistry and biology. However, experimental methods to investigate chemical reaction dynamics are typically not conformer-sensitive. Here, we report on a gas-phase megaelectronvolt ultrafast electron diffraction investigation of α-phellandrene undergoing an electrocyclic ring-opening reaction. We directly image the evolution of a specific set of α-phellandrene conformers into the product isomer predicted by the Woodward-Hoffmann rules in real space and time. Our experimental results are in quantitative agreement with nonadiabatic quantum molecular dynamics simulations, which provide unprecedented detail of how conformation influences time scale and quantum efficiency of photoinduced ring-opening reactions. Due to the prevalence of large numbers of conformers in organic chemistry, our findings impact our general understanding of reaction dynamics in chemistry and biology.
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