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Correlation between the FeNO Angle and d−p Mixing in {FeNO}7 Complexes

Authors: Jeanet, Conradie; Abhik, Ghosh;

Correlation between the FeNO Angle and d−p Mixing in {FeNO}7 Complexes

Abstract

The great majority of low-spin {FeNO}(7) complexes exhibit FeNO angles of around 140-145°, whereas a small handful are characterized by linear FeNO units. Conspicuously absent are intermediate FeNO angles of 150-170°. Spurred by the recent observation of such an angle in a square-pyramidal {FeNO}(7) complex, we carried out a density functional theory survey of 12 additional, largely hypothetical complexes with porphyrin and corrole analogues as equatorial ligands. Our calculations predict several instances of intermediate FeNO angles. The calculations further indicate a strong, positive correlation (R(2) = 0.9) between the FeNO angle and metal p character in the Fe d(z(2))-based highest occupied molecular orbital.

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
18
Average
Average
Top 10%
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