Unprecedented observation and characterization of sulfur-centred bifurcated hydrogen bonds,Physical Chemistry Chemical Physics

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Unprecedented observation and characterization of sulfur-centred bifurcated hydrogen bonds
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2021-11-11 , DOI: 10.1039/d1cp04601b
Xiantao Ma ₁ , Yingying Zhu ₁ , Jing Yu ₁ , Geng Zhao ₁ , Jiaxin Duanmu ₁ , Yiyun Yuan ₁ , Xue-Ping Chang ₁ , Dongli Xu ₁ , Qiuju Zhou ₁

Affiliation

Owing to the small electronegativity of the sulfur atom, it is commonly supposed that at most one weak H-bond can be formed between a sulfur atom and an H-bond donor. In this paper, an unprecedented 2 : 1 binding species generated from two molecules of phenol and a molecule of thioether was observed and characterized by various nuclear magnetic resonance (NMR) techniques, Fourier transform-infrared (FT-IR) techniques and density functional theory (DFT) calculations, revealing the formation of sulfur-centred O–H⋯S⋯H–O bifurcated H-bonds. This work may provide a simple and efficient method for the quantitative analysis of weak H-bonds between small organic molecules.

中文翻译：

以硫为中心的分叉氢键的前所未有的观察和表征

由于硫原子的电负性小，通常认为在硫原子和氢键供体之间最多可以形成一个弱氢键。在本文中，通过各种核磁共振 (NMR) 技术、傅里叶变换红外 (FT-IR) 技术和密度泛函理论，观察并表征了由两分子苯酚和一分子硫醚产生的前所未有的 2 : 1 结合物质。 (DFT) 计算，揭示了以硫为中心的 O–H⋯S⋯H–O 分叉氢键的形成。这项工作可能为有机小分子间弱氢键的定量分析提供一种简单有效的方法。

更新日期：2021-11-22

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