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Characterization of a conformationally flexible system: NMR spectroscopic study of 1,5-diphenylpentane-2,4-dione

✍ Scribed by Juha T. Pulkkinen; Reino Laatikainen; Jouko J. Vepsäläinen; Markku J. Ahlgrén

Publisher
John Wiley and Sons
Year
1999
Tongue
English
Weight
171 KB
Volume
37
Category
Article
ISSN
0749-1581

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✦ Synopsis

Conformational Ñexibility of the keto and enol tautomers of 1,5-diphenylpentane-2,4-dione was characterized using the solvent and temperature dependence of the spinÈspin coupling constants, after the conformational space of the keto form had been mapped with molecular mechanical grid search calculations. The results indicate that the keto form spans a very large conformational space and that the motions of the aromatic rings and the skeleton are signiÐcantly correlated ; the rotational barrier about the benzylic bond is up to 3 kJ mol~1 higher for the Ñexible keto tautomer than for the enol form having a rigid skeleton.

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