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...

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Autores principales: Shaw, Thomas E., Jurca, Titel, Green, Jennifer C., Sattelberger, Alfred P.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9798523/
https://www.ncbi.nlm.nih.gov/pubmed/36591196
http://dx.doi.org/10.1021/acsomega.2c07334
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author Shaw, Thomas E.
Jurca, Titel
Green, Jennifer C.
Sattelberger, Alfred P.
author_facet Shaw, Thomas E.
Jurca, Titel
Green, Jennifer C.
Sattelberger, Alfred P.
author_sort Shaw, Thomas E.
collection PubMed
description [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.
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spelling pubmed-97985232022-12-30 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) Shaw, Thomas E. Jurca, Titel Green, Jennifer C. Sattelberger, Alfred P. ACS Omega [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. American Chemical Society 2022-12-15 /pmc/articles/PMC9798523/ /pubmed/36591196 http://dx.doi.org/10.1021/acsomega.2c07334 Text en © 2022 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by-nc-nd/4.0/Permits non-commercial access and re-use, provided that author attribution and integrity are maintained; but does not permit creation of adaptations or other derivative works (https://creativecommons.org/licenses/by-nc-nd/4.0/).
spellingShingle Shaw, Thomas E.
Jurca, Titel
Green, Jennifer C.
Sattelberger, Alfred P.
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)
title 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)
title_full 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)
title_fullStr 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)
title_full_unstemmed 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)
title_short 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)
title_sort 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)
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9798523/
https://www.ncbi.nlm.nih.gov/pubmed/36591196
http://dx.doi.org/10.1021/acsomega.2c07334
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