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Issue 50, 2016
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Tunnelling in carbonic acid

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Abstract

The cis,trans-conformer of carbonic acid (H2CO3), generated by near-infrared radiation, undergoes an unreported quantum mechanical tunnelling rotamerization with half-lives in cryogenic matrices of 4–20 h, depending on temperature and host material. First-principles quantum chemistry at high levels of theory gives a tunnelling half-life of about 1 h, quite near those measured for the fastest rotamerizations.

Graphical abstract: Tunnelling in carbonic acid

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Publication details

The article was received on 26 Feb 2016, accepted on 24 May 2016 and first published on 24 May 2016


Article type: Communication
DOI: 10.1039/C6CC01756H
Citation: Chem. Commun., 2016,52, 7858-7861
  • Open access: Creative Commons BY license
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    Tunnelling in carbonic acid

    J. P. Wagner, H. P. Reisenauer, V. Hirvonen, C. Wu, J. L. Tyberg, W. D. Allen and P. R. Schreiner, Chem. Commun., 2016, 52, 7858
    DOI: 10.1039/C6CC01756H

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