Person:
García Martínez, Antonio

Profile Picture
First Name
Antonio
Last Name
García Martínez
URI
https://hdl.handle.net/20.500.14352/81966
Affiliation
Universidad Complutense de Madrid
Faculty / Institute
Ciencias Químicas
Department
Area
Química Orgánica
Identifiers
UCM identifierScopus Author IDDialnet ID

Filters

20231
Reset filters

Settings

Search Results

Now showing 1 - 1 of 1
  • Thumbnail Image
    Item
    Easy and accurate computation of energy barriers for carbocation solvation: an expeditious tool to face carbocation chemistry
    (Physical Chemistry Chemical Physics, 2023) García Martínez, Antonio; Siehl, Hans-Ulrich; Moya Cerero, Santiago De La; Gómez Calzada, Pedro Carlos
    An expeditious procedure for the challenging computation of the free energy barriers (DGa) for the solvation of carbocations is presented. This procedure is based on Marcus Theory (MT) and the popular B3LYP/6-31G(d)// PCM method, and it allows the easy, accurate and inexpensive prediction of these barriers for carbocations of very different stability. This method was validated by the fair mean absolute error (ca. 1.5 kcal mol1 ) achieved in the prediction of 19 known experimental barriers covering a range of ca. 50 kcal mol1 . Interestingly, the new procedure also uses an original method for the calculation of the required inner reorganization energy (Li ) and free energy of reaction (DG). This procedure should pave the way to face computationally the pivotal issue of carbocation chemistry and could be easily extended to any bimolecular organic reaction.