Lotta Turunen, Ulrike Warzok, Christoph A. Schalley, Kari Rissanen

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Presentation transcript:

Nano-sized I12L6 Molecular Capsules Based on the [N⋅⋅⋅I+⋅⋅⋅N] Halogen Bond Lotta Turunen, Ulrike Warzok, Christoph A. Schalley, Kari Rissanen Chem Volume 3, Issue 5, Pages 861-869 (November 2017) DOI: 10.1016/j.chempr.2017.08.010 Copyright © 2017 Elsevier Inc. Terms and Conditions

Chem 2017 3, 861-869DOI: (10.1016/j.chempr.2017.08.010) Copyright © 2017 Elsevier Inc. Terms and Conditions

Figure 1 Chemical Structures of Methylene- and Ethylene-Bridged Cavitand (Left) The molecular structures modeled at MM-level (SPARTAN1639) structures of a methylene- (A) and ethylene-bridged (B) cavitand. Chem 2017 3, 861-869DOI: (10.1016/j.chempr.2017.08.010) Copyright © 2017 Elsevier Inc. Terms and Conditions

Figure 2 Hexameric Capsules and Their Dimensions Size comparison of the structures of hexamers 2 (middle) and 3 (bottom) geometry optimized with SPARTAN16 (MM-level, tosylates omitted for clarity) and the X-ray structure of the H-bonded pyrogallarene hexamer (CCDC: CANQAJ41) by Mattay8 (top). The structures are presented on the same scale; the cavity of CANQAJ with a volume of 1,332 Å3 is shown in gray and was calculated with a 1.2 Å probe (MSRoll42 and X-Seed43,44). Chem 2017 3, 861-869DOI: (10.1016/j.chempr.2017.08.010) Copyright © 2017 Elsevier Inc. Terms and Conditions

Figure 3 NMR Data of the Cavitand and the Silver and Iodonium Capsules (A–C) Aromatic region of the 1H NMR spectra (CDCl3, 500 MHz, 298 K) of (A) 1, (B) 2, and (C) 3. (D) The 1H DOSY NMR spectrum of 3 (CDCl3, 400 MHz, 298 K). *Tosylate signals. Chem 2017 3, 861-869DOI: (10.1016/j.chempr.2017.08.010) Copyright © 2017 Elsevier Inc. Terms and Conditions

Figure 4 Mass Spectrometric Characterization of Hexameric Capules ESI-quadrupole time-of-flight-HRMS spectra of capsules (A) 2 and (B) 3 (90 μm in 9:1 v/v CHCl3/MeCN) and experimental and calculated isotopic patterns (insets). Chem 2017 3, 861-869DOI: (10.1016/j.chempr.2017.08.010) Copyright © 2017 Elsevier Inc. Terms and Conditions

Scheme 1 Syntheses of the Hexameric Capsules 2 and 3 For clarity, the hexyl side chains have been reduced to methyl groups, and counterions are omitted. Chem 2017 3, 861-869DOI: (10.1016/j.chempr.2017.08.010) Copyright © 2017 Elsevier Inc. Terms and Conditions