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Application of semi‐empirical calculations of 13 C chemical shifts and 1 J (CH) coupling constants to the analysis of carbonium ion structures
Author(s) -
Cheremisin A. A.,
Schastnev P. V.
Publication year - 1980
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.1270140502
Subject(s) - carbonium ion , coupling constant , excited state , ion , chemical shift , atomic physics , coupling (piping) , spin (aerodynamics) , chemistry , physics , computational chemistry , thermodynamics , materials science , quantum mechanics , metallurgy
13 C chemical shifts and 13 CH coupling constants for classical and non‐classical structures of some typical carbonium ions have been calculated by the method of summation over excited states in the INDO approximation using a special parameterization. Comparison of the data obtained with the experimental values shows that the calculation of the chemical shifts and spin‐spin coupling constants is superior to energy calculations, and provides a useful means for the study of the structure of carbonium ions.