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1H, 13C and 15N NMR study of some triazolo- and tetrazolopyridazines and thioxotriazolopyridines

✍ Scribed by P. Cmoch; L. Stefaniak; E. Melzer; S. Bałoniak; G. A. Webb

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

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✦ Synopsis

C and 15 N NMR data are reported for nine azoloazines. From the results obtained it is found that the 15 N chemical shifts are particularly well placed to provide reliable data on both the structures of the compounds studied and on their potential to undergo valence and prototropic tautomerism. Of particular note is the high sensitivity of the 15 N chemical shifts to changes in the nitrogen electronic environment. In the present work up to seven inequivalent nitrogen atoms may occur in a given molecule and they are readily distinguishable by means of their different 15 N chemical shifts. Some ab initio calculated molecular properties ( 13 C and 15 N shieldings, partial charges and total SCF energies) were used in the confirmation of the NMR signal assignments, in the prediction of the protonation site and also in the estimation of the most stable tautomers of the compounds studied.

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