Atmospherically relevant acrolein–water complexes: spectroscopic evidence of aldehyde hydration and oxygen atom exchange. Issue 42 (17th October 2019)

• Record Type: Journal Article
• Authors: Li, Weixing; Maris, Assimo; Calabrese, Camilla; Usabiaga, Imanol; Geppert, Wolf D.; Evangelisti, Luca; Melandri, Sonia
• Is Part Of: Physical chemistry chemical physics. Volume 21:Issue 42(2019)
• Page Start: 23559
• Page End: 23566
• Publication Date: 2019-10-17
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/c9cp04910j
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : Rotational spectroscopy and isotopic studies evidence oxygen exchange in water complexes of atmospherically important acrolein. 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.