Detecting solid-state reactivity in 10-hydroxy-10,9-boroxophenanthrene using NMR spectroscopy |
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Authors: | Diego Carnevale Sharon E. Ashbrook |
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Affiliation: | School of Chemistry and EaStCHEM, University of St Andrews, North Haugh, St Andrews, Fife KY16 9ST, United Kingdom |
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Abstract: | Solid-state NMR spectroscopy and computational methods are used to probe the transformation of 10-hydroxy-10,9-boroxophenanthrene to its corresponding anhydride in the solid state. DFT calculations are used to assist the assignment of the NMR spectra of both these boron-containing heteroaromatic compounds, in solution and in the solid state. Solid-state NMR spectroscopy reveals that the dehydration of crystalline 10-hydroxy-10,9-boroxophenanthrene proceeds at relatively low temperatures—a transformation, that is, undetectable by X-ray diffraction and gravimetric analysis. Computational methods are used to elucidate a plausible reaction pathway for this transformation and to explain its detection only by NMR methods. |
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Keywords: | Self-assembly Molecular recognition Aromatic compounds Solid-state NMR spectroscopy Reversible reactions DFT calculations |
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