Santschi, Nico; Ross, Cody; Benson, Pitts; Jelier, J.; Verel, Rene published the artcile< Determining the predominant tautomeric structure of iodine-based group-transfer reagents by 17O NMR spectroscopy>, Recommanded Product: (9Z,12Z)-Methyl octadeca-9,12-dienoate, the main research area is crystal mol structure benziodoxole fluoromethylation cyclic thioperoxide tautomeric iodine; DFT NMR iodine tautomeric thioperoxide tautomeric fluoromethylation cyclic benziodoxole; 17O NMR spectroscopy; electrophilic; hypervalent iodine; trifluoromethylation; trifluoromethylthiolation.
Cyclic benziodoxole systems have become a premier scaffold for the design of electrophilic transfer reagents. A particularly intriguing aspect is the fundamental I(I)-I(III) tautomerism about the hypervalent bond, which has led in certain cases to a surprising re-evaluation of the classic hypervalent structure. Thus, through a combination of 17O NMR spectroscopy at natural abundance with DFT calculations, we establish a convenient method to provide solution-phase structural insights for this class of ubiquitous reagents. In particular, we confirm that Shen′s revised, electrophilic SCF3-transfer reagent also adopts an “”acyclic”” thioperoxide tautomeric form in solution After calibration, the approach described herein likely provides a more general and direct method to distinguish between cyclic and acyclic structural features based on a single exptl. 17O NMR spectrum and a computationally-derived isotropic shift value. Furthermore, we apply this structural elucidation technique to predict the constitution of an electrophilic iodine-based cyano-transfer reagent as an NC-I-O motif and study the acid-mediated activation of Togni′s trifluoromethylation reagent.
Beilstein Journal of Organic Chemistry published new progress about Crystal structure. 112-63-0 belongs to class esters-buliding-blocks, and the molecular formula is C19H34O2, Recommanded Product: (9Z,12Z)-Methyl octadeca-9,12-dienoate.
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