Abstract
A series of quantum-chemical MO indices were evaluated at the CNDO/2 level of approximation to determine their effectiveness in parameterizing ligand bonding effects of simple diatomic species being potential ligands in organometallic and coordination compounds. Accordingly, linear correlations between these quantum-chemical indices and the experimentally determined ligand constants, P L, have been established. It is also significant that these correlations could be possibly extended to any other homologous series of more complicated ligands, thus providing means for the theoretical calculation of the P L constants of their donor atoms. Along these lines models accounting well for many properties of coordination compounds, depending mainly on electron drift between ligand and metal, could be designed.
Published Version
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