Abstract
The isomerism of 1,5-benzodiazepin-2-ones 3 containing a perfluorinated side chain was investigated by 1H-, 13C-, 15N- and 19F NMR spectroscopy in different solvents. Compounds 3 exist in CDCl3, (D6)acetone, CD3CN and (D5)pyridine solution as one species, whereas in (D6)DMSO and (D7)DMF partial (E/Z) isomerisation about the exocyclic C2=C3 bond occurs resulting in two isomers. Gibbs free energies (ΔG) and Free activation energies (ΔG≠) were calculated based on BP86 and BP86-SCRF DFT computations.
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