Rational design of cation hosts - Prediction of cation selectivity by quantum chemical calculations

Journal article


Publication Details

Author(s): Galle M, Puchta R, van Eikema Hommes N, van Eldik R
Journal: Zeitschrift für Physikalische Chemie-International Journal of Research in Physical Chemistry & Chemical Physics
Publisher: Oldenbourg Verlag
Publication year: 2006
Volume: 220
Journal issue: 4
Pages range: 511-523
ISSN: 0942-9352


Abstract


Structures of [M subset of 2.2.2](n+) obtained with MNDO, AM1, PM3, PM3/SPASS, and PM5, are evaluated against X-ray and DFT (B3LYP/LANL2DZp) geometries. DFT and X-ray structures agree well, followed by PM3/SPASS. The ion selectivity calculated with DFT and PM3/SPASS for a simple model reaction, agrees satisfactorily with the available complex-formation constants (log K-S). The applied theoretical treatment has a good predictive potential.



FAU Authors / FAU Editors

Puchta, Ralph PD Dr.
Naturwissenschaftliche Fakultät
van Eikema Hommes, Nico Dr.
Computer-Chemie-Centrum
van Eldik, Rudi Prof. Dr.
Naturwissenschaftliche Fakultät


How to cite

APA:
Galle, M., Puchta, R., van Eikema Hommes, N., & van Eldik, R. (2006). Rational design of cation hosts - Prediction of cation selectivity by quantum chemical calculations. Zeitschrift für Physikalische Chemie-International Journal of Research in Physical Chemistry & Chemical Physics, 220(4), 511-523. https://dx.doi.org/10.1524/zpch.2006.220.4.511

MLA:
Galle, Michael, et al. "Rational design of cation hosts - Prediction of cation selectivity by quantum chemical calculations." Zeitschrift für Physikalische Chemie-International Journal of Research in Physical Chemistry & Chemical Physics 220.4 (2006): 511-523.

BibTeX: 

Last updated on 2018-23-06 at 11:23