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Issue 36, 2017
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Cooperative hydrogen bonds form a pseudocycle stabilizing an isolated complex of isocyanic acid with urea

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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

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Publication details

The article was received on 27 Jun 2017, accepted on 27 Aug 2017 and first published on 07 Sep 2017


Article type: Paper
DOI: 10.1039/C7CP04315E
Citation: Phys. Chem. Chem. Phys., 2017,19, 25080-25085
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    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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