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

Literature Information

Publication Date 2017-09-07
DOI 10.1039/C7CP04315E
Impact Factor 3.676
Authors

John C. Mullaney, Chris Medcraft, David P. Tew, Luke Lewis-Borrell, Bernard T. Golding, Nicholas R. Walker, Anthony C. Legon


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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.

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Contents list

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Inside back cover

Cover

DOI: 10.1039/C7CP90224G

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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