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Determination of new Cu+, Cu2+, and Zn2+ Lennard-Jones ion parameters in acetonitrile

Autor
Torras, J.; Aleman, C.
Tipus d'activitat
Article en revista
Revista
Journal of physical chemistry B
Data de publicació
2013-08-14
Volum
117
Número
36
Pàgina inicial
10513
Pàgina final
10522
DOI
https://doi.org/10.1021/jp402545g Obrir en finestra nova
URL
http://pubs.acs.org/doi/abs/10.1021/jp402545g Obrir en finestra nova
Resum
We present new Lennard-Jones (LJ) parameters for Cu+, Cu2+, and Zn2+ ion-acetonitrile interactions. The adjustment of ion parameters is made to reproduce simultaneously experimental solvation free energy and structural properties, namely ion–N distance and coordination numbers. Initially, the methodology has been validated deriving parameters for well-studied Na+ and Cl– ions in acetonitrile being compared with experimental and theoretical data. The transferability of parameters is checked b...
Grup de recerca
CRnE - Centre de Recerca en Ciència i Enginyeria Multiescala de Barcelona
IMEM-BRT- Innovation in Materials and Molecular Engineering - Biomaterials for Regenerative Therapies

Participants