Expressions are presented for the analytical energy derivatives of the ligand field stabilisation energy (LFSE) within the angular overlap model formalism. In addition to the σ-bonding contributions already incorporated in the ligand field molecular mechanics (LFMM) code, explicit contributions from π-bonding and d–s mixing have been added. Illustrative LFMM parameters are developed for planar [CuCl4]2− and tetragonal octahedral [CuCl6]4− to demonstrate that it is now possible to reproduce to high accuracy both the structures and the associated d–d transition energies.
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Deeth et al. (2002) studied this question.
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