Raman Spectroscopic Signature of Ectoine Conformations in Bulk Solution and Crystalline State.,ChemPhysChem

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Raman Spectroscopic Signature of Ectoine Conformations in Bulk Solution and Crystalline State.
ChemPhysChem ( IF 2.3 ) Pub Date : 2020-08-17 , DOI: 10.1002/cphc.202000457
Tihomir Solomun ₁ , Marc Benjamin Hahn _{1,

2} , Jens Smiatek ₃

Affiliation

Recent crystallographic results revealed conformational changes of zwitterionic ectoine upon hydration. By means of confocal Raman spectroscopy and density functional theory calculations, we present a detailed study of this transformation process as part of a Fermi resonance analysis. The corresponding findings highlight that all resonant couplings are lifted upon exposure to water vapor as a consequence of molecular binding processes. The importance of the involved molecular groups for water binding and conformational changes upon hydration is discussed. Our approach further shows that the underlying rapid process can be reversed by carbon dioxide saturated atmospheres. For the first time, we also confirm that the conformational state of ectoine in aqueous bulk solution coincides with crystalline ectoine in its dihydrate state, thereby highlighting the important role of a few bound water molecules.

中文翻译：

本体溶液和晶态中四氢嘧啶构象的拉曼光谱特征。

最近的晶体学结果揭示了两性离子四氢嘧啶在水合时的构象变化。通过共焦拉曼光谱和密度泛函理论计算，我们对这一转变过程进行了详细研究，作为费米共振分析的一部分。相应的发现强调，由于分子结合过程，所有共振耦合在暴露于水蒸气时都会被解除。讨论了所涉及的分子基团对于水结合和水合时构象变化的重要性。我们的方法进一步表明，二氧化碳饱和的大气可以逆转潜在的快速过程。我们还首次证实四氢嘧啶在水溶液中的构象状态与二水合物状态下的结晶四氢嘧啶一致，从而突出了一些结合水分子的重要作用。

更新日期：2020-08-17

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