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Issue 50, 2016
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Tunnelling in carbonic acid

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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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Article information

26 Feb 2016
24 May 2016
First published
24 May 2016

This article is Open Access

Chem. Commun., 2016,52, 7858-7861
Article type

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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