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Self‐consistent Perturbation Theory of 13 C magnetic resonance parameters in pyridines
Author(s) -
Galasso Vinicio
Publication year - 1979
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.1270120514
Subject(s) - chemical shift , pyridine , perturbation theory (quantum mechanics) , pyridinium , pyridine n oxide , chemistry , fermi contact interaction , perturbation (astronomy) , computational chemistry , resonance (particle physics) , coupling constant , physics , nuclear magnetic resonance , atomic physics , quantum mechanics , medicinal chemistry , hyperfine structure
The 13 C chemical shifts for pyridine and 22 of its monosubstituted derivatives, the 13 C 19 F couplings for fluoropyridines and the 13 C 15 N couplings for pyridine, the pyridinium cation and pyridine‐ N ‐oxide have been calculated using the SCF‐INDO Finite Perturbation Theory. Experimental 13 C chemical shifts show only modest correlation with calculated shieldings; trends and magnitudes are, however, reasonably reproduced in some cases. Theory yields a correct account of the magnitudes, signs and trends for the various couplings except for 2 J (CF). Addition of an empirical correction of + 33.5 Hz to the Fermi contact term leads also to excellent reproduction of this coupling.
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