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Data for Co-existence of distinct supramolecular assemblies in solution and in the solid state
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Reddy, Manjunatha, Huqi, Aida, Iuga, Dinu, Sakurai, Satoshi, Marsh, Andrew, Davis, Jeffery T., Masiero, Stefano and Brown, Steven P. (2016) Data for Co-existence of distinct supramolecular assemblies in solution and in the solid state. [Dataset]
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Official URL: http://wrap.warwick.ac.uk/84327
Abstract
The formation of distinct supramolecular assemblies, including a metastable species, is revealed for a lipophilic guanosine (G) derivative in solution and in the solid state. Structurally different G-quartet based assemblies are formed in chloroform depending on the nature of the cation, anion and salt concentration, as characterized by circular dichroism and time course diffusion-ordered NMR spectroscopy data. Intriguingly, even the presence of potassium ions that stabilize G-quartets in chloroform was insufficient to exclusively retain such assemblies in the solid state, leading to the formation of mixed quartet and ribbon-like assemblies as revealed by fast magic-angle spinning (MAS) NMR spectroscopy. Distinct N-H∙∙∙N and N-H∙∙∙O intermolecular hydrogen bonding interactions drive quartet and ribbon-like self-assembly resulting in markedly different 2D 1H solid-state NMR spectra, thus facilitating a direct identification of mixed assemblies. A dissolution NMR experiment confirmed that the quartet and ribbon interconversion is reversible - further demonstrating the changes that occur in the self-assembly process of a lipophilic nucleoside upon a solid-state to solution-state transition and vice versa. A systematic study for complexation with different cations (K+, Sr2+) and anions (picrate, ethanoate and iodide) emphasises that the existence of a stable solution or solid-state structure may not reflect the stability of the same supramolecular entity in another phase.
| Item Type: | Dataset | ||||||||||||||||||||||||
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| Subjects: | Q Science > QD Chemistry | ||||||||||||||||||||||||
| Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry Faculty of Science, Engineering and Medicine > Science > Physics |
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| Type of Data: | NMR data | ||||||||||||||||||||||||
| Library of Congress Subject Headings (LCSH): | Supramolecular chemistry, Solution (Chemistry), Solid state chemistry | ||||||||||||||||||||||||
| Publisher: | University of Warwick, Department of Physics | ||||||||||||||||||||||||
| Official Date: | 24 November 2016 | ||||||||||||||||||||||||
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| DOI: | 10.1002/chem.201604832 | ||||||||||||||||||||||||
| Status: | Not Peer Reviewed | ||||||||||||||||||||||||
| Publication Status: | Published | ||||||||||||||||||||||||
| Media of Output (format): | .asc .cif .magres .par .txt .xy | ||||||||||||||||||||||||
| Access rights to Published version: | Open Access (Creative Commons) | ||||||||||||||||||||||||
| Description: | Figure 2, Figure 3 and S3 (Circular Dichroism, CD), Figures 3, Figure 4, Figure 5, Figure 6, Figure S1, Figure S2, Figure S4. Figure S6 |
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| Date of first compliant deposit: | 6 December 2016 | ||||||||||||||||||||||||
| RIOXX Funder/Project Grant: |
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