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• W1972291343 endingPage "242" @default.
• W1972291343 startingPage "231" @default.
• W1972291343 abstract "DFT calculations have been carried out on various NNR and NNR2 transition metal complexes. The theoretical results have been analyzed together with a collection of structural data obtained through a Cambridge Data Base search covering ca. 140 compounds. When linearly coordinated in mono-substituted complexes and assuming the respective formal charges of −3 and −2, both hydrazide(−3) (NNR3−) and hydrazide(−2) (NNR22−) ligands act as 6-electron donors through their 3 occupied FMOs (one σ-type FMO and two non-equivalent π-type FMOs). Hydrazide(−3) is found to be a weaker π-donor ligand, in agreement with most of the reported X-ray structures. Calculations of the FMO occupations suggest that the ligand formal oxidation state of an NNR ligand is close to −1 and that of NNR2 is intermediate between 0 and −1. In the case of the cis-di-substituted complexes, and still assuming the NNR3− and NNR22− formal ligand charges, either the d0 or the d−2 metal configuration is always found. In the former case, both cis ligands act together as a 10-electron system leading to the 18-electron count. In the latter case, the d−2 value is meaningless. Calculations show that the 2-electron oxidation of the d0 species involves a ligand-based MO that is metal–ligand non-bonding, leaving the metal oxidation state unchanged, as well as the 18-electron count of the complex. Such an oxidation is associated with a 90° rotation of the cis ligands. A similar situation is computed for the 2-electron oxidation of d2 18-MVE trans-dihydrazide(−2) models, in which the NNR2 formal charge varies from −2 to −1, whereas the hydrazide system acts as an 8-electron donor in both the reduced and oxidized states. The trans-di(NNR3−) compounds behave somewhat differently since their oxidized form is better described as a d0 hydrazide(−3) 16-MVE system." @default.
• W1972291343 created "2016-06-24" @default.
• W1972291343 creator A5012191483 @default.
• W1972291343 creator A5016744336 @default.
• W1972291343 creator A5027882341 @default.
• W1972291343 creator A5058581766 @default.
• W1972291343 creator A5087848637 @default.
• W1972291343 date "2001-01-01" @default.
• W1972291343 modified "2023-10-11" @default.
• W1972291343 title "Bonding analysis of transition metal NNR end-on complexes and comparison with isoelectronic NNR2 species" @default.
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• W1972291343 doi "https://doi.org/10.1039/b005916l" @default.
• W1972291343 hasPublicationYear "2001" @default.
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