Theoretical studies on organic transition metal complexes. Part 4. An investigation of electronic and structural effects in o-hydroxyaryloximes
- 1 January 1987
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Perkin Transactions 2
- No. 9,p. 1243-1246
- https://doi.org/10.1039/p29870001243
Abstract
The observed differences in selectivity between salicylaldoximes and 2-hydroxyacetophenone and 2-hydroxybenzophenone oximes as reagents for the extraction of copper from aqueous acids has been examined in terms of electronic and structural differences within the ligands. Geometry optimisation studies are reported on salicylaldoxime at the CNDO/2, MINDO/3, MNDO, AMI, STO-3G, STO-6G and 3-21G levels and the results compared with the known crystallographic data. Geometries for the other oximes with unknown structures have been generated using the STO-3G method. The results obtained from the calculations suggest that steric factors are responsible for the different extraction behaviour.Keywords
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