| Literature DB >> 27248671 |
J Philipp Wagner1, Hans Peter Reisenauer1, Viivi Hirvonen1, Chia-Hua Wu2, Joseph L Tyberg2, Wesley D Allen2, Peter R Schreiner1.
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.Entities:
Year: 2016 PMID: 27248671 DOI: 10.1039/c6cc01756h
Source DB: PubMed Journal: Chem Commun (Camb) ISSN: 1359-7345 Impact factor: 6.222