Abstract
INDO-MO Calculations have been carried out on the anions of a variety of pyridine derivatives for which e.s.r. data have recently become available. The method gives reasonable results for proton hyperfine splitting constants but calculated nitrogen splitting constants are considerably larger than the experimental values. Some π-only calculations are included for the pyridine anion. All methods overestimate the spin density at the nitrogen atom. The orbital populations and excess charges for the pyridine molecule are not in agreement with those of an ab initio calculation.
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Hirst, D.M. INDO-MO calculations of hyperfine splitting constants for pyridine anions. Theoret. Chim. Acta 20, 292–298 (1971). https://doi.org/10.1007/BF00528555
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DOI: https://doi.org/10.1007/BF00528555