Abstract
The crystal and molecular structure of cis-Cu(CH3CSCHCOCH3)2 has been determined by X-ray diffraction. The complex crystallizes in the triclinic space group P\(\bar 1\) with lattice parameters a = 10.588(2) Å, b = 11.445(2) Å, c = 11.779(2) Å, α = 88.13(1)°, β = 63.73(2)°, γ = 86.57(2)°, V = 1277.6(4) Å3, Z = 4. The asymmetric unit consists of two crystallographically independent molecules. The approximate cis square planar geometry of thecomplex is consistent with the relatively large dipole moment observed in solution. Density functional calculations predict that a pseudo-tetrahedral conformation of the molecule would be on the order of 40 kJ mol−1 higher in energy than the crystallographicallydetermined conformation, while a trans conformation would have approximately the same energy. This suggests that the cis conformer observed in the solidstate coexists in equilibrium with the trans conformer in solution.
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Bennett, D.W., Siddiquee, T.A., Haworth, D.T. et al. The crystal and molecular structure of a bismonothioacetylacetonate complex of copper, Cu(CH3CSCHCOCH3)2: An analysis of cis vs. trans isomerism. J Chem Crystallogr 34, 865–872 (2004). https://doi.org/10.1007/s10870-004-7720-6
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DOI: https://doi.org/10.1007/s10870-004-7720-6