论文标题
减少桦树的背景下的苯基阴离子：溶剂化为关键时
Benzene radical anion in the context of the Birch reduction: when solvation is the key
论文作者
论文摘要
苯基阴离子是液态氨中溶剂化电子苯苯降低桦木的重要中间体。除了有机化学外，由于其丰富的结构和动力学行为，它是光谱和理论研究的有趣主题。在气相中，该物种作为亚稳态的共振出现，而在凝结相中，该物种保持稳定。在这里，我们通过液态氨的摘要分子动力学接近系统，并证明溶剂的包含至关重要，实际上会导致稳定性。除了仅仅存在激进阴离子物种之外，我们的模拟还探索了其在分子水平上的凝聚相行为，并为其性质提供了新的见解。其中包括动态的Jahn Teller畸变，液体氨的振动光谱以及溶剂壳的结构，包括氨分子和芳环之间的$π$ - 氢键的基序。
The benzene radical anion is an important intermediate in the Birch reduction of benzene by solvated electrons in liquid ammonia. Beyond organic chemistry, it is an intriguing subject of spectroscopic and theoretical studies due to its rich structural and dynamical behavior. In the gas phase, the species appears as a metastable shape resonance, while in the condensed phase it remains stable. Here, we approach the system by ab initio molecular dynamics in liquid ammonia and demonstrate that the inclusion of solvent is crucial and indeed leads to stability. Beyond the mere existence of the radical anion species, our simulations explore its condensed-phase behavior at the molecular level and offer new insights into its properties. These include the dynamic Jahn-Teller distortions, vibrational spectra in liquid ammonia, and the structure of the solvent shell, including the motif of a $π$-hydrogen bond between ammonia molecules and the aromatic ring.
