Puchta R, Begel S, van Eldik R (2019)
Publication Type: Book chapter / Article in edited volumes
Publication year: 2019
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
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.
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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