## Abstract The molecular configuration and crystal structure of solid polycrystalline __N__,__N__′′‐diacetylbiuret (DAB), a potential nitrogen‐rich fertilizer, have been analyzed by a combination of solid‐ and liquid‐state NMR spectroscopy, X‐ray diffraction, and DFT calculations. Initially a pure
15N solid-NMR and X-ray diffraction studies of N-confused porphyrins
✍ Scribed by Masashi Fukuchi; K. Takegoshi; Tomoya Ishizuka; Hiroyuki Furuta
- Publisher
- John Wiley and Sons
- Year
- 2007
- Tongue
- English
- Weight
- 326 KB
- Volume
- 45
- Category
- Article
- ISSN
- 0749-1581
- DOI
- 10.1002/mrc.2066
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✦ Synopsis
Using 15 N high-resolution solid-state NMR and X-ray diffraction, the structure of N-confused porphyrin (NCP) in the solid state was studied. A 1D 15 N magic angle spinning (MAS) experiment and a 2D dipolar assisted rotational resonance (DARR) 15 N-15 N spin exchange experiment of N-confused tetratolylporphyrin (Tol) crystallized from CH 2 Cl 2 /hexane indicate that Tol is the inner 3H-type tautomer and has two magnetically different molecules in the unit cell. Further, a FSLG-242 1 H-15 N dipolar recoupling NMR measurement indicates no fast ring flipping motion which is consistent with the planar structure in the X-ray analysis. The planarity of Tol is ascribed to crystal packing enforced by p-p stacking and CH-p interactions.
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