Electronic structure and spectra of rhodium(II) tetracarboxylate complexes

Electronic structure and spectra of rhodium(II) tetracarboxylate complexes The DFT B3LYP geometry optimization was carried out and the IR spectra were calculated for rhodium(II) tetracarboxylate complexes Rh2(O2CR)4 (R = H, CH3, CF3, C6H5) and for the compound Rh2(O2CH)4(H2O)2 with two axially coordinated water molecules. A minor influence of the substituent R on the electronic structure and geometric and spectral characteristics of the cage was noted. From the calculation results, it was concluded that the Rh(II)-Rh(II) stretching vibrations should be attributed to about 300 cm−1. The results obtained for rhodium(II) dimers were compared with analogous data for Mo2(O2CH)4. Analysis of the electronic structure including consideration of the natural bond orbitals indicates the presence of a strong Rh(II)-Rh(II) single bond and a quadruple Mo(IV)-Mo(IV) bond. The electronic spectra of Rh2(O2CR)4 (R = H, C6H5) and Rh2(O2CH)4(H2O)2 were simulated by the TDDFT technique. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Russian Journal of Coordination Chemistry Springer Journals

Electronic structure and spectra of rhodium(II) tetracarboxylate complexes

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Publisher
Springer Journals
Copyright
Copyright © 2006 by Pleiades Publishing, Inc.
Subject
Chemistry; Inorganic Chemistry; Physical Chemistry
ISSN
1070-3284
eISSN
1608-3318
D.O.I.
10.1134/S107032840606008X
Publisher site
See Article on Publisher Site

Abstract

The DFT B3LYP geometry optimization was carried out and the IR spectra were calculated for rhodium(II) tetracarboxylate complexes Rh2(O2CR)4 (R = H, CH3, CF3, C6H5) and for the compound Rh2(O2CH)4(H2O)2 with two axially coordinated water molecules. A minor influence of the substituent R on the electronic structure and geometric and spectral characteristics of the cage was noted. From the calculation results, it was concluded that the Rh(II)-Rh(II) stretching vibrations should be attributed to about 300 cm−1. The results obtained for rhodium(II) dimers were compared with analogous data for Mo2(O2CH)4. Analysis of the electronic structure including consideration of the natural bond orbitals indicates the presence of a strong Rh(II)-Rh(II) single bond and a quadruple Mo(IV)-Mo(IV) bond. The electronic spectra of Rh2(O2CR)4 (R = H, C6H5) and Rh2(O2CH)4(H2O)2 were simulated by the TDDFT technique.

Journal

Russian Journal of Coordination ChemistrySpringer Journals

Published: Jun 15, 2006

References

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