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The luminescence properties of the $\mathrm{[UO_2Cl_4]^{2-}}$ complex in anorganic phase, especially the influence of large organic counter cations, havebeen studied by time-resolved laser-induced fluorescence spectroscopy (TRLFS)and ab initio modeling. The experimental spectrum was assigned by vibronicFranck-Condon calculations on quantum chemical models based on relativisticdensity functional approaches. The shape of the luminescence spectrum of theuranyl tetrachloride complex is determined by symmetrical vibrations andgeometrical change upon emission. The possible change of the luminescenceproperties depending on the first and second uranyl coordination sphere waspredicted theoretically for $\mathrm{[UO_2Br_4]^{2-}}$ and$\mathrm{[R_4N]_2[UO_2Cl_4]}$ ($\mathrm{R_4N}$ = $\mathrm{[Bu_4N]}$,$\mathrm{[{A336}]}$) systems. The computations reveal that for U(VI), thesecond coordination sphere has little influence on the spectrum shape, makingspeciation of uranyl complexes with identical first coordination-sphere ligandstedious to discriminate. The computed structural changes agreed well withexperimental trends; theoretical spectra and peaks attribution are in a goodaccordance with TRLFS and magnetic circular dichroism (MCD) data respectively.

inorganic chemistry

Investigation of the luminescence of $\mathrm{[UO_2X_4]^{2-}}$ (X=Cl,  Br) complexes in organic phase using time-resolved laser-induced fluorescence  spectroscopy and quantum chemical simulations