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Crystal structure analysis of (CO) 5 CrPH 2 COOH (a = 1338.2, b = 622.6, c = 1161.5 pm, β = 96,77°, P2 1 /c, Z = 4, R = 0.0330) has shown the complex to be dimerized via hydrogen-bonds of the COOH group. Geometrical parameters of the hypothetical free ligand [H 2 PCOOH] 2  were calculated using the HF/3-21 G*, HF/6-31G** and MP2-FU/6-31 G** basis sets. Bond lengths and bond angles of the calculated free ligand are similar to those derived from the crystal structure analysis of the coordinated ligand and are not significantly influenced by coordination and/or intermolecular interactions.

zeitschrift für naturforschung b

Kristallstruktur von (CO) 5 CrPH 2 COOH und ab initio-Berechnung des hypothetischen freien Liganden [H 2 PCOOH] 2  – ein Vergleich / Crystal Structure of (CO) 5 CrPH 2 COOH and ab initio Calculation of the Hypothetical Free Ligand [H 2 PCOOH] 2  – a Comparison