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Effect of N ‐substituents on the 13 C NMR parameters of azoles
Author(s) -
Begtrup Mikael,
Elguero José,
Faure Robert,
Camps Pelayo,
Estopá Carmen,
Ilavský Dušan,
Fruchier Alain,
Marzin Claude,
de Mendoza Javier
Publication year - 1988
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.1260260210
Subject(s) - chemistry , chemical shift , azole , substituent , ring (chemistry) , coupling constant , computational chemistry , stereochemistry , triazole , carbon 13 nmr , organic chemistry , antifungal , medicine , physics , particle physics , dermatology
The 13 C chemical shifts and a large collection of coupling constants have been measured for 169 N ‐substituted azoles with no other substituents on the ring. Simple additive models have been used to discuss both the chemical shifts and the coupling constants. The chemical shift of the substituent depends on the nature of the azole which can, accordingly, be classified into three to six families. Some structural problems (ring‐chain isomerism of 1‐trifluoromethylsulphonyl‐1,2,3‐triazole, silylotropy and stannotropy) are also discussed.