Alkali Cation Chelation in Cold β-O-4 Tetralignol Complexes,The Journal of Physical Chemistry A

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Alkali Cation Chelation in Cold β-O-4 Tetralignol Complexes
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2016-08-30 00:00:00 , DOI: 10.1021/acs.jpca.6b06942
Andrew F. DeBlase ₁ , Eric T. Dziekonski ₁ , John R. Hopkins ₁ , Nicole L. Burke ₁ , Huaming Sheng ₁ , Hilkka I. Kenttämaa ₁ , Scott A. McLuckey ₁ , Timothy S. Zwier ₁

Affiliation

We employ cold ion spectroscopy (UV action and IR–UV double resonance) in the gas phase to unravel the qualitative structural elements of G-type alkali metal cationized (X = Li⁺, Na⁺, K⁺) tetralignol complexes connected by β-O-4 linkages. The conformation-specific spectroscopy reveals a variety of conformers, each containing distinct infrared spectra in the OH stretching region, building on recent studies of the neutral and alkali metal cationized β-O-4 dimers. The alkali metal ion is discovered to bind in penta-coordinate pockets to ether and OH groups involving at least two of the three β-O-4 linkages. Different binding sites are distinguished from one another by the number of M⁺···OH···O interactions present in the binding pocket, leading to characteristic IR transitions appearing below 3550 cm^–1. This interaction is mitigated in the major conformer of the K⁺ adduct, demonstrating a clear impact of the size of the charge center on the three-dimensional structure of the tetramer.

中文翻译：

β-O-4四恶性醇复合物的碱阳离子螯合

我们在气相中使用冷离子光谱法（紫外作用和红外-紫外双共振）来揭示由β-连接的G型碱金属阳离子化的（X = Li ⁺，Na ⁺，K ⁺）四木酚配合物的定性结构元素。O-4连杆。构象特异性光谱学揭示了各种构象异构体，每个构象异构体均在OH拉伸区域包含不同的红外光谱，这是基于对中性和碱金属阳离子化的β-O-4二聚体的最新研究建立的。发现碱金属离子在五坐标口袋中与涉及三个β-O-4键中至少两个的醚和OH基键合。不同的结合位点之间的区别在于M ⁺结合口袋中存在···OH···O相互作用，导致在3550 cm ^–1以下出现特征性的IR跃迁。这种相互作用在K ⁺加合物的主要构象异构体中得到缓解，表明电荷中心大小对四聚体的三维结构有明显的影响。

更新日期：2016-08-30

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