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Gas-Phase Reactions between Urea and Ca 2+ : The Importance of Coulomb Explosions

Corral, Ines; Moad, Graeme; Yanez, Manuel; Salpin, Jean-Yves; Tortajada, Jeanine; Radom, Leo


The gas-phase reactions between urea and Ca2+ have been investigated by means of electrospray mass spectrometry techniques. The MS/MS spectra of [Ca(urea)]2+ and [Ca(urea-H)]+ complexes show that both ions decompose by losing NH3 and HNCO. However, for the [Ca(urea)]2+ system, additional intense peaks are observed at m/z 44, 56, and 82. Density functional theory calculations at the B3-LYP/cc-pWCVTZ level have been used to help rationalize these observations through an examination of the...[Show more]

CollectionsANU Research Publications
Date published: 2004
Type: Journal article
Source: Journal of Physical Chemistry A
DOI: 10.1021/jp046624z


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