Proton in the ring: spectroscopy and dynamics of proton bonding in macrocycle cavities,Physical Chemistry Chemical Physics

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Proton in the ring: spectroscopy and dynamics of proton bonding in macrocycle cavities
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2021-09-15 , DOI: 10.1039/d1cp03033g
Francisco Gámez ₁ , Juan R Avilés-Moreno ₂ , Giel Berden ₃ , Jos Oomens ₃ , Bruno Martínez-Haya ₄

Affiliation

The proton bond is a paradigmatic quantum molecular interaction and a major driving force of supramolecular chemistry. The ring cavities of crown ethers provide an intriguing environment, promoting competitive proton sharing with multiple coordination anchors. This study shows that protons confined in crown ether cavities form dynamic bonds that migrate to varying pairs of coordinating atoms when allowed by the flexibility of the macrocycle backbone. Prototypic native crown ethers (12-crown-4, 15-crown-5 and 18-crown-6) and aza-crown ethers (cyclen, 1-aza-18-crown-6 and hexacyclen) are investigated. For each system, Infrared action spectroscopy experiments and ab initio Molecular Dynamics computations are employed to elucidate the structural effects associated with proton diffusion and its entanglement with the conformational and vibrational dynamics of the protonated host.

中文翻译：

环中的质子：大环腔中质子键合的光谱学和动力学

质子键是一种典型的量子分子相互作用，是超分子化学的主要推动力。冠醚的环腔提供了一个有趣的环境，促进了具有多个配位锚的竞争性质子共享。这项研究表明，限制在冠醚腔中的质子形成动态键，当大环骨架的灵活性允许时，这些键会迁移到不同的配位原子对。研究了原型天然冠醚（12-crown-4、15-crown-5 和 18-crown-6）和氮杂冠醚（cyclen、1-aza-18-crown-6 和 hexacyclen）。对于每个系统，红外作用光谱实验和ab initio 分子动力学计算用于阐明与质子扩散相关的结构效应及其与质子化宿主的构象和振动动力学的纠缠。

更新日期：2021-09-22

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