Cooperative hydrogen bonds form a pseudocycle stabilizing an isolated complex of isocyanic acid with urea

作者:Mullaney John C; Medcraft Chris; Tew David P; Lewis Borrell Luke; Golding Bernard T*; Walker Nicholas R*; Legon Anthony C*
来源:Physical Chemistry Chemical Physics, 2017, 19(36): 25080-25085.
DOI:10.1039/c7cp04315e

摘要

The shapes of macromolecules and their complexes with small molecules are often determined by extended networks of hydrogen bonds. Here, for the first time, we provide a detailed description of a cooperative pair of hydrogen bonds to an individual molecule of urea. The structure and properties of a gas phase complex formed between urea and isocyanic acid are characterised through microwave spectroscopy and ab initio calculations at the CCSD(T)(F12(star))/aug-cc-pVTZ level.

  • 出版日期2017-9-28