English
 
User Manual Privacy Policy Disclaimer Contact us
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT

Released

Journal Article

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

MPS-Authors
/persons/resource/persons104533

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

External Ressource
No external resources are shared
Fulltext (public)
There are no public fulltexts stored in PuRe
Supplementary Material (public)

mmc1-1.pdf
(Supplementary material), 104KB

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: http://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.