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• W2015574983 endingPage "2073" @default.
• W2015574983 startingPage "2069" @default.
• W2015574983 abstract "All low-spin S = 1/2 heme–NO complexes feature FeNO angles of about 140°. In contrast, the square–pyramidal [Fe(CN)4(NO)]2− complex features an exactly linear {FeNO}7 unit. We have sought here to determine a possible, simple molecular orbital (MO) rationale for these structural variations. A DFT-based (DFT = density functional theory) MO analysis shows that the linearity of the latter stems from the greater pyramidalization of the Fe center, relative to nitrosylheme, which results in significant differences in d orbital hybridization. Thus, the singly occupied molecular orbital (SOMO) of [Fe(CN)4(NO)]2− , while primarily Fe dz2-based, also has a significant amount of 4pz character, which makes it less stereochemically active, accounting for the linearity of the FeNO unit." @default.
• W2015574983 created "2016-06-24" @default.
• W2015574983 creator A5000341829 @default.
• W2015574983 creator A5025260595 @default.
• W2015574983 date "2006-12-01" @default.
• W2015574983 modified "2023-10-03" @default.
• W2015574983 title "When being straight bends rules: A rationale for the linear FeNO unit in the low-spin square-pyramidal {FeNO}7 tetracyanonitrosylferrate(2−) anion" @default.
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• W2015574983 doi "https://doi.org/10.1016/j.jinorgbio.2006.09.016" @default.
• W2015574983 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/17081612" @default.
• W2015574983 hasPublicationYear "2006" @default.
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