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Tunnelling in carbonic acid
J Philipp Wagner1, Hans Peter Reisenauer1, Viivi Hirvonen1
1Institute of Organic Chemistry, Justus-Liebig University, Heinrich-Buff-Ring 17, D-35392 Giessen, Germany. prs@uni-giessen.de.
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.
