Solvent molecules trapped in supramolecular organic nanotubes: a combined solid-state NMR and DFT study
SCIE
SCOPUS
- Title
- Solvent molecules trapped in supramolecular organic nanotubes: a combined solid-state NMR and DFT study
- Authors
- Hoffmann, A; Sebastiani, D; Sugiono, E; Yun, S; Kim, KS; Spiess, HW; Schnell, I
- Date Issued
- 2004-04-11
- Publisher
- ELSEVIER SCIENCE BV
- Abstract
- When crystallised from water/acetone mixtures, calix[4]hydroquinone (CHQ) forms supramolecular nanotubes which we studied by NMR spectroscopy and DFT calculations, using the H-1 and - for the first time - H-2 chemical-shift resolution achievable in the solid state under fast (30 kHz) magic-angle spinning. Acetone molecules are trapped in the bowl-shaped CHQ molecules inside the tubes and hydrogen-bonded to an extended chain of hydrogen bonds, which is formed by CHQ and water molecules along the tube axis. Both water and acetone molecules occupy well-defined average positions, but undergo fast reorientation motions during which their protons interchange their positions. (C) 2004 Elsevier B.V. All rights reserved.
- Keywords
- QUANTUM-CHEMICAL CALCULATIONS; AMBIENT SOLUTION-PHASE; AB-INITIO; SPECTROSCOPY; SHIFTS; ARRAYS; CALIXARENES; BEHAVIOR; DYNAMICS; SYSTEMS
- URI
- https://oasis.postech.ac.kr/handle/2014.oak/17988
- DOI
- 10.1016/j.cplett.2004.02.098
- ISSN
- 0009-2614
- Article Type
- Article
- Citation
- CHEMICAL PHYSICS LETTERS, vol. 388, no. 1-3, page. 164 - 169, 2004-04-11
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