Literature DB >> 27248671

Tunnelling in carbonic acid.

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


  3 in total

1.  Intact carbonic acid is a viable protonating agent for biological bases.

Authors:  Daniel Aminov; Dina Pines; Philip M Kiefer; Snehasis Daschakraborty; James T Hynes; Ehud Pines
Journal:  Proc Natl Acad Sci U S A       Date:  2019-09-30       Impact factor: 11.205

2.  Carbonic acid monoethyl ester as a pure solid and its conformational isomerism in the gas-phase.

Authors:  Jürgen Bernard; Eva-Maria Köck; Roland G Huber; Klaus R Liedl; Ludwig Call; Robert Schlögl; Hinrich Grothe; Thomas Loerting
Journal:  RSC Adv       Date:  2017-04-21       Impact factor: 3.361

3.  Sequential Hydrogen Tunneling in o-Tolylmethylene.

Authors:  Thomas Lohmiller; Sujan K Sarkar; Jörg Tatchen; Stefan Henkel; Tim Schleif; Anton Savitsky; Elsa Sanchez-Garcia; Wolfram Sander
Journal:  Chemistry       Date:  2021-09-12       Impact factor: 5.020

  3 in total

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