Abstract
Electronic structure calculations on two dinuclear rhenium(III) carboxylate complexes, Re2(O2CH)4Cl2 and Re2(O2CCMe3)4Cl2, are presented and discussed. Allowed electronic transitions for both molecules were calculated using time-dependent density functional theory (TDDFT). The results for the pivalate dimer, Re2(O2CCMe3)4Cl2, are compared with previously reported single-crystal polarized absorption spectra obtained by Martin and co-workers (Inorg. Chem.1984, 23, 699-701). Several revisions to the previous spectral assignments are proposed.
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