ISSN:
0030-4921
Keywords:
Chemistry
;
Analytical Chemistry and Spectroscopy
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
The 13C chemical shifts for pyridine and 22 of its monosubstituted derivatives, the 13C—19F couplings for fluoropyridines and the 13C—15N couplings for pyridine, the pyridinium cation and pyridine-N-oxide have been calculated using the SCF-INDO Finite Perturbation Theory. Experimental 13C 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 2J(CF). Addition of an empirical correction of + 33.5 Hz to the Fermi contact term leads also to excellent reproduction of this coupling.
Additional Material:
2 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/mrc.1270120514
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