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

Puchta R, Begel S, van Eldik R (2019)

Publication Type: Book chapter / Article in edited volumes

Publication year: 2019

Journal

Advances in Inorganic Chemistry Academic Press, Inc.

Publisher: Academic Press Inc.

Edited Volumes: Computational Chemistry

Series: Advances in Inorganic Chemistry

Book Volume: 73

Pages Range: 445-505

DOI: 10.1016/bs.adioch.2018.10.005

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.

Authors with CRIS profile

Ralph Puchta Professur für Paläontologie (Schwerpunkt Faziesanalyse) Svetlana Begel Lehrstuhl für Anorganische und Metallorganische Chemie Rudi van Eldik 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.

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