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

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.

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 Creators:
Gámez, José Antonio1, Author           
Trujillo, Cristina2, Author
Affiliations:
1Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_1445590              
2 School of Chemistry, Trinity Biomedical Sciences, Trinity College Dublin, 152-160 Pearse Street, Dublin 2, Ireland, ou_persistent22              

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Free keywords: Dications; Calcium; Urea; Thiourea; RRKM; Kinetics
 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.

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Language(s): eng - English
 Dates: 2014-11-212014-11-162014-11-222014-11-272015-01-15
 Publication Status: Published in print
 Pages: 5
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1016/j.comptc.2014.11.018
 Degree: -

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Title: Computational & Theoretical Chemistry
  Other : Computational and Theoretical Chemistry
  Abbreviation : Comput. Theor. Chem.
Source Genre: Journal
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Publ. Info: Amsterdam [u.a.] : Elsevier
Pages: - Volume / Issue: 1052 Sequence Number: - Start / End Page: 68 - 72 Identifier: CoNE: https://pure.mpg.de/cone/journals/resource/2210-271X