The solvatochromic ligand-to-ligand charge transfer (LL'CT) observed for MoO(tdt)(iPr2Dt0) (tdt = toluene-3,4-dithiolate, iPr2Dt0 = N,N'-diisopropyl-2,3-ditione) and Mo(SPh)2(iPr2Dt0) (SPh = benzene thiolate) have been modeled with implicit solvent condense phase TD-DFT calculations. The impact of solvation on oxidized ditholene ligand (dithione, Dt0) fold angle directly correlates to LL'CT band energies. The positive solvatochromic trend for these compounds is the result of smaller Dt0 fold angles produced by explicit solvent-ligand interactions.

Modeling the solvent-dependent dipole of mo-dithiolene systems with implicit solvent calculations

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