New rhodium(III)–ED3AP complex: Crystal structure, characterization and computational chemistry: Scientific paper

Marko D. Radovanović; Marija S. Ristić; Matija Zlatar; Frank W. Heinemann; Zoran D. Matović

doi:10.2298/JSC211230003R

PDF (3,638 kB) Supplementary Material (2.49 MB)

Published: Feb 18, 2022

Updated: 18.02.2022

DOI: https://doi.org/10.2298/JSC211230003R

Keywords:

Rhodium EDTA crystal structure NBO LFDFT

Marko D. Radovanović

University of Kragujevac, Faculty of Science, Department of Chemistry, Radoja Domanovića 12, 34000 Kragujevac, Serbia

https://orcid.org/0000-0001-8446-7107

Marija S. Ristić

University of Kragujevac, Faculty of Science, Department of Chemistry, Radoja Domanovića 12, 34000 Kragujevac, Serbia

https://orcid.org/0000-0002-7066-9928

Matija Zlatar

University of Belgrade – Institute of Chemistry, Technology and Metallurgy, Njegoševa 12, 11000 Belgrade, Republic of Serbia

https://orcid.org/0000-0002-3809-0940

Frank W. Heinemann

University Erlangen-Nürnberg (FAU), Department of Chemistry and Pharmacy, Inorganic Chemistry, Friedrich-Alexander, Egerlandstraße 1, 91058 Erlangen, Germany

https://orcid.org/0000-0002-9007-8404

Zoran D. Matović

Department of Chemistry, Faculty of Science, University of Kragujevac, Serbia

https://orcid.org/0000-0002-5937-4424

Abstract

Only one (trans(O₅)-Na[Rh(ED3AP)]∙3H₂O) of possible two isomers was synthesized and characterized by single crystal X-ray analysis, IR and UV–Vis spectroscopy. Computational analysis of both isomers was performed with three levels of theory (B3LYP/TZV, BP86/TZV, OPBE/TZV), which gave consistent results. The more stable isomer by total energy and ligand field stabilization energy (LFSE) was trans(O₅) which appeared in synthesis. The calculation of excited state energies complied with UV–Vis spectra, especially with OPBE functional. The results of excited state energy pointed out the differences among isomers in means of a splitting pattern of ¹T_2g excited state term. Both isomers have a strongly delocalized structure, according to the natural bonding orbital (NBO) analysis. NBO analysis shows that the trans(O₅) isomer is more stable than trans(O₅O₆) for approx. 87 kJ/mol. Therefore, only the trans(O₅) isomer is present in the reaction mixture.

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[1]

M. D. Radovanović, M. S. Ristić, M. Zlatar, F. W. Heinemann, and Z. D. Matović, “New rhodium(III)–ED3AP complex: Crystal structure, characterization and computational chemistry: Scientific paper”, J. Serb. Chem. Soc., vol. 87, no. 5, pp. 561–573, Feb. 2022.

Issue

Vol. 87 No. 5 (2022)

Section

Inorganic Chemistry

This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Authors retain copyright and grant the journal right of first publication with the work simultaneously licensed under a Creative Commons Attribution license 4.0 that allows others to share the work with an acknowledgement of the work's authorship and initial publication in this journal.

Funding data

Ministarstvo Prosvete, Nauke i Tehnološkog Razvoja
Grant numbers 451-03-9/2021-14/200122; 451-03-9/2021-14/200026

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New rhodium(III)–ED3AP complex: Crystal structure, characterization and computational chemistry Scientific paper