Unprecedented observation and characterization of sulfur-centred bifurcated hydrogen bonds. Issue 46 (22nd November 2021)

• Record Type: Journal Article
• Authors: Ma, Xiantao; Zhu, Yingying; Yu, Jing; Zhao, Geng; Duanmu, Jiaxin; Yuan, Yiyun; Chang, Xue-Ping; Xu, Dongli; Zhou, Qiuju
• Is Part Of: Physical chemistry chemical physics. Volume 23:Issue 46(2021)
• Page Start: 26519
• Page End: 26523
• Publication Date: 2021-11-22
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/d1cp04601b
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : It is observed that the sulfur atom can unprecedentedly serve as a good acceptor to form the O–H⋯S⋯H–O bifurcated H-bond. Abstract : 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.