Issue 50, 2016

Tunnelling in carbonic acid


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

Article type
26 Feb 2016
24 May 2016
First published
24 May 2016
This article is Open Access
Creative Commons BY license

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

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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