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

Galle M, Puchta R, van Eikema Hommes N, van Eldik R (2006)

Publication Status: Published

Publication Type: Journal article

Publication year: 2006

Journal

Zeitschrift für Physikalische Chemie-International Journal of Research in Physical Chemistry & Chemical Physics Oldenbourg Verlag

Publisher: Oldenbourg Verlag

Book Volume: 220

Pages Range: 511-523

Journal Issue: 4

DOI: 10.1524/zpch.2006.220.4.511

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.

Authors with CRIS profile

Ralph Puchta Naturwissenschaftliche Fakultät Nicolaas van Eikema Hommes Computer-Chemie-Centrum (CCC) Rudi van Eldik 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://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.

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