ACS Omega. 2022 Dec 15;7(51):48600-48605. doi: 10.1021/acsomega.2c07334. eCollection 2022 Dec 27.
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.
PMID:36591196 | PMC:PMC9798523 | DOI:10.1021/acsomega.2c07334