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Cooperative Hydrogen Bonds Form a Pseudocycle Stabilizing an Isolated Complex of Isocyanic Acid with Urea

Lookup NU author(s): John Mullaney, Dr Chris Medcraft, Emeritus Professor Bernard Golding, Dr Nick WalkerORCiD, Professor Anthony Legon



This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License (CC BY-NC 4.0).


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.

Publication metadata

Author(s): Mullaney JC, Medcraft C, Tew DP, Lewis-Borrell L, Golding BT, Walker NR, Legon AC

Publication type: Article

Publication status: Published

Journal: Physical Chemistry Chemical Physics

Year: 2017

Volume: 19

Pages: 25080-25085

Online publication date: 07/09/2017

Acceptance date: 27/08/2017

Date deposited: 24/08/2017

ISSN (print): 1463-9076

ISSN (electronic): 1463-9084

Publisher: Royal Society of Chemistry


DOI: 10.1039/C7CP04315E


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