Using a model consisting of Fe2+ octahedrally
coordinated to five negative point charges and a CO
molecule,
the effects of a uniform external electric field applied along the
Fe−C−O axis on the chemical shifts of 13C
and 17O and the CO stretching frequency are investigated.
Both the vibrational frequency and the 17O
chemical
shift are observed to increase as the electric field applied parallel
to the Fe−C−O axis is increased. On the
other hand, the 13C chemical shift changes in the opposite
direction. The influence of a nonuniform field is
also studied by introducing an additional variable point charge along
the Fe−C−O axis. Results of the
calculations agree well with observed correlations of 13C
and 17O chemical shifts and CO vibrational
frequencies
in carbonmonoxy heme proteins.
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