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The thermally induced stereochemical interconversion between the  trans  and  cis  isomers of [Co(acac) 2 (N 3 )(py)] in liquid solution is investigated with time-resolved Fourier-transform infrared spectroscopy. The complex is synthesized stereo-selectively in its  trans -form. Upon dissolution of the  trans -form, the kinetic build-up of the  cis -form is evidenced by the spectro-temporal evolution of the FTIR-spectrum. The individual isomer-specific component spectra are in good agreement with calculated spectra obtained from density functional theory. The rate constants of the forward and backward reactions responsible for the  trans - cis  isomerization equilibrium are derived from the kinetic traces in combination with existing thermochemical data from the literature. Moreover, the temperature-dependence of the rate constants are in line with Arrhenius activation energies of (122 ± 8) kJ/mol and (109 ± 8) kJ/mol for the forward and backward reactions, respectively. DFT-calculations suggest that the stereochemical rearrangement is caused by a pyridine rebound mechanism involving penta-coordinated square-pyramidal [Co(acac) 2 (N 3 )]-intermediates.

Thermal Isomerization of [Co(acac) 2 (N 3 )(py)] in Liquid Solution Studied by Time-Resolved Fourier-Transform Infrared Spectroscopy