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Chem Commun (Camb)
; 52(50): 7858-61, 2016 Jun 14.
Article
in English
| MEDLINE
| ID: mdl-27248671
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.