Issue 42, 2019

Atmospherically relevant acrolein–water complexes: spectroscopic evidence of aldehyde hydration and oxygen atom exchange

Abstract

Direct spectroscopic evidence of a reaction occurring between acrolein and water and involving the exchange of an oxygen atom has been obtained by characterizing the non-covalently bound water complexes and their isotopic forms, via rotational spectroscopy. The experimental geometries of the binary and ternary water complexes have been determined, and other stationary points on the reaction path have been characterized using ab initio quantum chemical methods at the MP2/6-311++G(d,p) level. These results can enhance the understanding of the water-mediated atmospherically important reactions involving acrolein.

Graphical abstract: Atmospherically relevant acrolein–water complexes: spectroscopic evidence of aldehyde hydration and oxygen atom exchange

Supplementary files

Article information

Article type
Paper
Submitted
04 Sep 2019
Accepted
07 Oct 2019
First published
15 Oct 2019

Phys. Chem. Chem. Phys., 2019,21, 23559-23566

Atmospherically relevant acrolein–water complexes: spectroscopic evidence of aldehyde hydration and oxygen atom exchange

W. Li, A. Maris, C. Calabrese, I. Usabiaga, W. D. Geppert, L. Evangelisti and S. Melandri, Phys. Chem. Chem. Phys., 2019, 21, 23559 DOI: 10.1039/C9CP04910J

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