Issue 36, 2017

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

Abstract

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*)/aug-cc-pVTZ level.

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

Supplementary files

Article information

Article type
Paper
Submitted
27 Jun 2017
Accepted
27 Aug 2017
First published
07 Sep 2017

Phys. Chem. Chem. Phys., 2017,19, 25080-25085

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

J. C. Mullaney, C. Medcraft, D. P. Tew, L. Lewis-Borrell, B. T. Golding, N. R. Walker and A. C. Legon, Phys. Chem. Chem. Phys., 2017, 19, 25080 DOI: 10.1039/C7CP04315E

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