Cotton, F. Albert; Harris, Charles Bonner; Wise, John J. published an article about the compound: Bis(2,2,6,6-tetramethyl-3,5-heptanedionato)nickel(II)( cas:14481-08-4,SMILESS:CC(C)(C1=O[Ni+2]2(O=C(C(C)(C)C)[CH-]1)O=C([CH-]C(C(C)(C)C)=O2)C(C)(C)C)C ).Product Details of 14481-08-4. Aromatic heterocyclic compounds can be classified according to the number of heteroatoms or the size of the ring. The authors also want to convey more information about this compound (cas:14481-08-4) through the article.
Extended Hueckel-type M.O. calculations were carried out on bis(β-ketoenolate) complexes of Cu(II) and Ni(II), taking these as planar mols. of D2h symmetry, with the ring substituents as H atoms (to limit the size of the basis set of at. orbitals). The Wolfsberg-Helmholz approximation was used to estimate off-diagonal matrix elements. The diagonal matrix elements for the metal orbitals were estimated by the Ros procedure in which valence state ionization potentials are corrected (substantially) for the influence of the ligand atoms. The coefficient of the dxy orbital in 1 of the M.O.’s was constrained to have a value similar to that indicated by E.S.R. data by adjustment of the Hii terms of the O atoms. The results of the calculation are in good agreement with E.S.R. data and the visible spectra and are useful in interpreting uv spectra. 28 references.
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