Quadratic acid as a structural motive in a Lehn-type cryptand - prediction of ion selectivity by quantum chemical calculations. XX

Capponi T, Khairbek AA, Ćoćić D, Soldatović T, Puchta R, van Eldik R (2025)

Publication Type: Journal article

Publication year: 2025

Journal

Kragujevac Journal of Science Univerzitet u Kragujevcu - Prirodno-matematički fakultet, Kragujevac

Book Volume: 47

Pages Range: 69-80

Issue: spec 3

DOI: 10.5937/KgJSci2503069C

Abstract

The ion selectivity of [2 Qua.2 Qua.2 Qua] was investigated based on descriptors derived from quantum chemical calculations (B3LYP/LANL2DZp), including structural aspects and model reaction energies. The results clearly show that the cryptand [2 Qua.2 Qua.2 Qua] demonstrates the same ion selectivity as the earlier investigated cryptands [2 Oxa.2 Oxa.2 Oxa] and [2.2.2]. There is a clear preference for K+ (over Rb+) and Ba2+ (over Sr2+). The substitution of the oxalic acid or ethyl moieties by the quadratic acid block, with its sp2-carbon cycle, makes the cryptates [M ⸦ 2 Qua.2 Qua.2 Qua]m+ less flexible in comparison to [M ⸦ 2 Oxa.2 Oxa.2 Oxa]m+ and [M ⸦ 2.2.2]m+. To compensate for the quadratic acid-based inflexibility, the cryptand [2 Qua.2 Qua.2 Qua] utilizes twisting the CN⸱⸱⸱NC angle to improve the coordination of guest cations and nest them in a better way in [2 Qua.2 Qua.2 Qua].

Authors with CRIS profile

Ralph Puchta Department Chemie und Pharmazie Rudi van Eldik Naturwissenschaftliche Fakultät

Involved external institutions

University of Kragujevac RS Serbia (RS) Tishreen University / جامعة تشرين SY Syrian Arab Republic (SY) State University of Novi Pazar RS Serbia (RS)

How to cite

APA:

Capponi, T., Khairbek, A.A., Ćoćić, D., Soldatović, T., Puchta, R., & van Eldik, R. (2025). Quadratic acid as a structural motive in a Lehn-type cryptand - prediction of ion selectivity by quantum chemical calculations. XX. Kragujevac Journal of Science, 47, 69-80. https://doi.org/10.5937/KgJSci2503069C

MLA:

Capponi, Thomas, et al. "Quadratic acid as a structural motive in a Lehn-type cryptand - prediction of ion selectivity by quantum chemical calculations. XX." Kragujevac Journal of Science 47 (2025): 69-80.

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