Kinetical and thermodynamical analysis of the reactivity of thiourea by 
association to Ca2+

Gámez, José Antonio; Trujillo, Cristina

doi:10.1016/j.comptc.2014.11.018

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Kinetical and thermodynamical analysis of the reactivity of thiourea by association to Ca²⁺

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Gámez, José Antonio
Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Citation

Gámez, J. A., & Trujillo, C. (2015). Kinetical and thermodynamical analysis of the reactivity of thiourea by association to Ca²⁺. Computational & Theoretical Chemistry, 1052, 68-72. doi:10.1016/j.comptc.2014.11.018.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0028-30F0-F

Abstract

We have carried out a computational study on the kinetics of the reaction between Ca²⁺ and TU. The most preferred product from the kinetical point of view is the Coulomb explosion yielding TU⁺ and Ca⁺. This observation totally agrees with the MS/MS spectra of [CaTU]²⁺ complex and complements the conclusions drawn from the analysis of the Potential Energy Surface (PES). Contrary to [CaTU]²⁺, the process with the highest yield in [CaU]⁺ is the release of NH₃. This dissimilar reactivity of U and TU towards Ca²⁺ is attributed to the lowest ionization potential of thiourea with respect to that of urea.