Electronic Structure of Re2(O2CR)4Cl2 Complexes (R = H, CMe3) and Reassignment of the Electronic Absorption Spectrum of Re2(O2CCMe3)4Cl2

ACS Omega. 2022 Dec 15;7(51):48600-48605. doi: 10.1021/acsomega.2c07334. eCollection 2022 Dec 27.


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


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