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13 C NMR and ESR spectroscopic investigations on tert ‐butyl‐substituted cyclopentadienones
Author(s) -
Kalinowski HansOtto,
Franz Lothar H.,
Maier Günther
Publication year - 1981
Publication title -
organic magnetic resonance
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0030-4921
DOI - 10.1002/mrc.1270170103
Subject(s) - substituent , cndo/2 , chemistry , chemical shift , spectral line , medicinal chemistry , computational chemistry , organic chemistry , molecule , physics , astronomy
13 C NMR spectra of 11 di‐, tri‐ and tetra‐ tert ‐butyl‐substituted cyclopentadienones are discussed with respect to charge distribution and substituent effects. The chemical shifts of the unsubstituted cyclopentadienone, calculated from substituent increments, are in good agreement with published CNDO calculations and can be rationalized by the inductive effect of the carbonyl group. In addition, the ESR signals shown by some of the cyclopentadienones are described, and possible reasons for their appearance are discussed.