Journal article

Publication year: 2014

Pages: 11766-11771

Journal: Angewandte Chemie International Edition

Volume number: 53

Issue number: 44

ISSN: 1433-7851

DOI Link: https://doi.org/10.1002/anie.201406969

Publisher: Wiley

Abstract: 

Carbonic acid (H₂CO₃), an essential molecule of life (e.g., as bicarbonate buffer), has been well characterized in solution and in the solid state, but for a long time, it has eluded its spectral characterization in the gas phase owing to a lack of convenient preparation methods; microwave spectra were recorded only recently. Here we present a novel and general method for the preparation of H₂CO₃ and its monomethyl ester (CH₃OCO₂H) through the gas-phase pyrolysis of di-tert-butyl and tert-butyl methyl carbonate, respectively. H₂CO₃ and CH₃OCO₂H were trapped in noble-gas matrices at 8 K, and their infrared spectra match those computed at high levels of theory [focal point analysis beyond CCSD(T)/cc-pVQZ] very well. Whereas the spectra also perfectly agree with those of the vapor phase above the β-polymorph of H₂CO₃, this is not true for the previously reported α-polymorph. Instead, the vapor phase above α-H₂CO₃ corresponds to CH₃OCO₂H, which sheds new light on the research that has been conducted on molecular H₂CO₃ over the last decades.

Harvard Citation style: Reisenauer, H., Wagner, J. and Schreiner, P. (2014) Gas‐Phase Preparation of Carbonic Acid and Its Monomethyl Ester, Angewandte Chemie International Edition, 53(44), pp. 11766-11771. https://doi.org/10.1002/anie.201406969

APA Citation style: Reisenauer, H., Wagner, J., & Schreiner, P. (2014). Gas‐Phase Preparation of Carbonic Acid and Its Monomethyl Ester. Angewandte Chemie International Edition. 53(44), 11766-11771. https://doi.org/10.1002/anie.201406969