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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.

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|June 2, 2016
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Summary
This summary is machine-generated.

Carbonic acid (H2CO3) rotamerization occurs via quantum tunneling in cryogenic matrices. This process, observed with near-infrared radiation, has measured half-lives of 4-20 hours.

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Area of Science:

  • Physical Chemistry
  • Quantum Mechanics
  • Spectroscopy

Background:

  • Carbonic acid (H2CO3) is a key molecule in various chemical and biological systems.
  • Understanding its conformational dynamics is crucial for reaction mechanisms.

Purpose of the Study:

  • To investigate the unreported quantum mechanical tunneling rotamerization of carbonic acid.
  • To determine the half-lives of this process in cryogenic matrices.

Main Methods:

  • Generation of carbonic acid conformers using near-infrared radiation.
  • Measurement of rotamerization half-lives in cryogenic matrices at varying temperatures and host materials.
  • High-level first-principles quantum chemistry calculations.

Main Results:

  • Observed quantum mechanical tunneling rotamerization of carbonic acid (H2CO3).
  • Measured rotamerization half-lives ranging from 4 to 20 hours.
  • Theoretical calculations predicted a tunneling half-life of approximately 1 hour, consistent with experimental findings.

Conclusions:

  • Quantum mechanical tunneling is a significant pathway for carbonic acid rotamerization.
  • The observed process is among the fastest rotamerizations reported.
  • This study provides new insights into the dynamics of carbonic acid in condensed phases.