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- W1993313550 abstract "The mixed chloro−aryloxide compounds [M(OC6H3Pri2-2,6)2Cl3]2 (M = Nb (1a), Ta (1b); both structurally characterized) and [M(OC6H3Pri2-2,6)3Cl2] (M = Nb (2a), Ta (2b)) react with pyridine (py) and PMe2Ph to produce a series of adducts cis-mer-[MCl3(OC6H3Pri2-2,6)2(L)] (M, L: Nb, py (3a); Ta, py (3b); Nb, PMe2Ph (4a); Ta, PMe2Ph (4b)) and trans-mer-[MCl2(OC6H3Pri2-2,6)3(L)] (M, L: Nb, py (5); Nb, PMe2Ph (6a); Ta, PMe2Ph (6b)). The assigned geometric arrangement of ligands is based upon 1H NMR studies and single-crystal X-ray diffraction analyses of 3a, 3b, 4, 6a, and 6b. The salt complex [HPMe2Ph]+[mer-NbCl3(OC6H3Pri2-2,6)3]- (7) has also been isolated and structurally characterized. The structural parameters for the neutral adducts are compared with those of previously reported hydrido aryloxides of tantalum. A small but consistent distortion away from octahedral geometry involving the bending of mutually trans anionic ligands toward the neutral donor group is observed. Theoretical analysis at several levels of theory (RHF, MP2, and DFT) on model compounds [Ta(OH)2(H)2(PH3)(X)] (X = Cl, OH, H) show a distortion involving bending of the trans-hydride groups toward the PH3 ligand for X = Cl and OH. This distortion can be accounted for in terms of an improvement in both X p to metal d π-bonding and Ta−H σ-bonding. The contribution of σ-bonding effects is clearly shown in the case of X = H, where again a bend of the two hydride ligands toward the Ta−P bond is calculated. A smaller distortion of the Cl ligands in trans-mer-[Ta(OH)3(Cl)2(PH3)] is also predicted." @default.
- W1993313550 created "2016-06-24" @default.
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- W1993313550 date "1997-08-01" @default.
- W1993313550 modified "2023-10-03" @default.
- W1993313550 title "Structural Distortions in Six-Coordinate Adducts of Niobium(V) and Tantalum(V)" @default.
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- W1993313550 doi "https://doi.org/10.1021/ic970331l" @default.
- W1993313550 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/11670053" @default.
- W1993313550 hasPublicationYear "1997" @default.
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