Molecular orbital calculations on transition metal complexes. Part II. Hexa-aquometal(II) and hexa-aquometal(III) ions
- 1 January 1971
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in J. Chem. Soc. A
- p. 299-304
- https://doi.org/10.1039/j19710000299
Abstract
CNDO Molecular orbital calculations are reported for hexa-aquometal(II) complexes (TiII—CuII) and hexa-aquometal(III) complexes (TiIII—CoIII). The mechanism for spin delocalisation in these complex ions is discussed and the CNDO results suggest that an approximately tetrahedral geometrical configuration around the oxygen atoms is evident. In general it is found that equilibrium bond lengths are not well predicted; however the ions CuII(H2O)6, CrII(H2O)6, and MnIII(H2O)6, which have orbitally degenerate ground states, are predicted to undergo a distortion of the Jahn–Teller type. Electronic configurations, covalency, and charge effects are also discussed.Keywords
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