INDO calculations of spin densities. II. Further calculations on nickel(II) complexes and on a variety of acetylacetone complexes
- 1 January 1971
- journal article
- research article
- Published by CSIRO Publishing in Australian Journal of Chemistry
- Vol. 24 (1) , 31-44
- https://doi.org/10.1071/ch9710031
Abstract
Calculations of spin density on the ligand have been made by the INDO method on nickel(II) complexes of quinoline N-oxides, water, ammonia, aliphatic amines, aromatic nitriles, and isonitriles as well as on the acetylacetonates of a variety of metals. Three cases are distinguished: (1) the ligand could be considered purely as a cation or anion; (2) the ligand could be considered as a hybrid of cation and anion; (3) neither of these approaches is satisfactory, indicating that neglect of metal orbitals causes serious errors.Keywords
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