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Calculation of carbon‐13 n.m.r. shielding constants of carbocations
Author(s) -
Bernstein Thomas,
Geschke Dieter
Publication year - 1976
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.1270080911
Subject(s) - carbocation , ion , electromagnetic shielding , resonance (particle physics) , molecule , parametrization (atmospheric modeling) , excitation , atomic physics , chemistry , carbon fibers , reaction rate constant , computational chemistry , quantum chemical , chemical shift , physics , materials science , photochemistry , quantum mechanics , organic chemistry , kinetics , composite number , composite material , radiative transfer
Carbon‐13 n.m.r. shielding constants of isobutene molecules and t ‐butyl carbenium ions are calculated using the NDDO quantum chemical approximations. The theoretical resonance shifts between corresponding nuclei of the two structures are compared with experimental values published by Olah et al . The results are discussed with respect to excitation energies which are obtained including Fischer‐Kollmar‐parametrization.