Prediction of ion selectivity by quantum chemical calculations X: A recent (personal) review

Article in Edited Volumes
(Book chapter)


Publication Details

Author(s): Puchta R, Begel S, van Eldik R
Editor(s): Rudi van Eldik, Ralph Puchta
Title edited volumes: Computational Chemistry
Publisher: Academic Press Inc.
Publication year: 2019
Title of series: Advances in Inorganic Chemistry
Volume: 73
Pages range: 445-505
ISSN: 0898-8838


Abstract

In this review we present a simple and robust method to investigate the ion selectivity of cryptands based on quantum chemical methods. Based on easily understandable model equations and fundamental structural consideration one can rationalize or predict the observed selectivity and the underlying structural conditions. Additionally, we can learn unhampered from neighboring effects the changes in the cryptand to host the ions most effectively. The performance of this concept is demonstrated on several well known cryptands from different supramolecular groups like Lehn and others.


FAU Authors / FAU Editors

Begel, Svetlana Dr. rer. nat.
Lehrstuhl für Anorganische und Metallorganische Chemie
Puchta, Ralph PD Dr.
Professur für Paläontologie (Schwerpunkt Faziesanalyse)
van Eldik, Rudi Prof. Dr.
Naturwissenschaftliche Fakultät


How to cite

APA:
Puchta, R., Begel, S., & van Eldik, R. (2019). Prediction of ion selectivity by quantum chemical calculations X: A recent (personal) review. In Rudi van Eldik, Ralph Puchta (Eds.), Computational Chemistry. (pp. 445-505). Academic Press Inc..

MLA:
Puchta, Ralph, Svetlana Begel, and Rudi van Eldik. "Prediction of ion selectivity by quantum chemical calculations X: A recent (personal) review." Computational Chemistry. Ed. Rudi van Eldik, Ralph Puchta, Academic Press Inc., 2019. 445-505.

BibTeX: 

Last updated on 2019-10-09 at 08:38