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Zeitschrift für Physikalische Chemie

International journal of research in physical chemistry and chemical physics

Editor-in-Chief: Rademann, Klaus

12 Issues per year


IMPACT FACTOR 2016: 1.012

CiteScore 2016: 0.99

SCImago Journal Rank (SJR) 2016: 0.463
Source Normalized Impact per Paper (SNIP) 2016: 0.470

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2196-7156
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Rational Design of Cation Hosts – Prediction of Cation Selectivity by Quantum Chemical Calculations

Michael Galle / Ralph Puchta / Nico J. R. van Eikema Hommes / Rudi van Eldik
Published Online: 2009-09-25 | DOI: https://doi.org/10.1524/zpch.2006.220.4.511

Summary

Structures of [M ⊂ 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 KS). The applied theoretical treatment has a good predictive potential.

Keywords: DFT; Semi-Empirical; Sparkle; Host-Guest; Cation Selectivity

About the article

Received: 2005-12-21

Accepted: 2006-01-09

Published Online: 2009-09-25

Published in Print: 2006-04-01


Citation Information: Zeitschrift für Physikalische Chemie, Volume 220, Issue 4/2006, Pages 511–523, ISSN (Online) 2196-7156, ISSN (Print) 0942-9352, DOI: https://doi.org/10.1524/zpch.2006.220.4.511.

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Citing Articles

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[1]
Svetlana Begel, Andreas Scheurer, Ralph Puchta, and Rudi van Eldik
Zeitschrift für anorganische und allgemeine Chemie, 2016, Volume 642, Number 5, Page 395
[2]
Svetlana Begel, Andreas Scheurer, and Ralph Puchta
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[3]
Tanja Soldatović, Mohamed Shoukry, Ralph Puchta, Živadin D. Bugarčić, and Rudi van Eldik
European Journal of Inorganic Chemistry, 2009, Volume 2009, Number 15, Page 2261
[4]
Ralph Puchta and Rudi van Eldik
Zeitschrift für anorganische und allgemeine Chemie, 2008, Volume 634, Number 11, Page 1915
[5]
Ralph Puchta and Rudi Eldik
Journal of Inclusion Phenomena and Macrocyclic Chemistry, 2008, Volume 60, Number 3-4, Page 383
[6]
Ralph Puchta, Roland Meier, and Rudi van Eldik
Australian Journal of Chemistry, 2007, Volume 60, Number 12, Page 889
[7]
Živadin D. Bugarčić, Jovana Rosić, Biljana Petrović, Nadine Summa, Raph Puchta, and Rudi van Eldik
JBIC Journal of Biological Inorganic Chemistry, 2007, Volume 12, Number 8, Page 1141
[8]
Svetlana Begel, Ralph Puchta, and Rudi van Eldik
Journal of Molecular Modeling, 2014, Volume 20, Number 4
[9]
Elisa S. Leite, Sidney R. Santana, Philippe H. Hünenberger, Luiz C. G. Freitas, and Ricardo L. Longo
Journal of Molecular Modeling, 2007, Volume 13, Number 9, Page 1017
[10]
Ewa Pasgreta, Ralph Puchta, Achim Zahl, and Rudi van Eldik
European Journal of Inorganic Chemistry, 2007, Volume 2007, Number 19, Page 3067
[11]
Ewa Pasgreta, Ralph Puchta, Michael Galle, Nico van Eikema Hommes, Achim Zahl, and Rudi van Eldik
Journal of Inclusion Phenomena and Macrocyclic Chemistry, 2007, Volume 58, Number 1-2, Page 81
[12]
Wolfgang Schiessl, Ralph Puchta, Živadin D. Bugarčić, Frank W. Heinemann, and Rudi van Eldik
European Journal of Inorganic Chemistry, 2007, Volume 2007, Number 10, Page 1390
[13]
Ralph Puchta and Rudi van Eldik
European Journal of Inorganic Chemistry, 2007, Volume 2007, Number 8, Page 1120
[14]
Ralph Puchta, Roland Meier, Nico J. R. van Eikema Hommes, and Rudi van Eldik
European Journal of Inorganic Chemistry, 2006, Volume 2006, Number 20, Page 4063
[15]
José Diogo L. Dutra, Manoel A. M. Filho, Gerd B. Rocha, Ricardo O. Freire, Alfredo M. Simas, and James J. P. Stewart
Journal of Chemical Theory and Computation, 2013, Volume 9, Number 8, Page 3333
[16]
Matthias Schmeisser, Peter Illner, Ralph Puchta, Achim Zahl, and Rudi van Eldik
Chemistry - A European Journal, 2012, Volume 18, Number 35, Page 10969
[17]
Stephanie Hochreuther, Sharanappa T. Nandibewoor, Ralph Puchta, and Rudi van Eldik
Dalton Trans., 2012, Volume 41, Number 2, Page 512

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