Electronic Structure of Re(2)(O(2)CR)(4)Cl(2) Complexes (R = H, CMe(3)) and Reassignment of the Electronic Absorption Spectrum of Re(2)(O(2)CCMe(3))(4)Cl(2)

[Image: see text] Electronic structure calculations on two dinuclear rhenium(III) carboxylate complexes, Re(2)(O(2)CH)(4)Cl(2) and Re(2)(O(2)CCMe(3))(4)Cl(2), 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, Re(2)(O(2)CCMe(3))(4)Cl(2), 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.