Rhodium(III) in a cage of the 1,3-propanediamine-N,N,N′-triacetate chelate: X-ray structure, solution equilibria, computational study and biological behavior

Jeremić, Milorad; Radovanović, Marko D.; Bisceglie, Franco; Kojić, Vesna; Jelić, Ratomir; Matović, Zoran D.

doi:10.1016/j.poly.2018.08.075

Cited by 4 publications

(2 citation statements)

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“…The Rh-ligand bond distances and angles (TABLE S-II, supplementary) are comparable with the corresponding ones of analogous complexes. [10][11][12][13] The ethylenediamine E ring is in a twisted conformation. The puckering parameters are q2 = 0.452(2) Å and φ2 = 266.6(2)°.…”

Section: Accepted Manuscriptmentioning

confidence: 99%

“…8,9 The rhodium(III) and its complexes with EDTA-type ligands have been extensively investigated for many decades. [10][11][12][13][14] When it comes to the ED3AP ligand (ethylenediamine-N,N,N'-triacetato-N'-3-propionato anion), one cannot say that it is thoroughly investigated. The unsymmetrical hexadentate ED3AP ligand can form two geometrical isomers depending on the position of the six-membered chelate rings: trans(O5) and trans(O5O6) (Fig.…”

Section: Introductionmentioning

confidence: 99%

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New rhodium(III)-ED3AP complex: Crystal structure, characterization and computational chemistry

Radovanović

Ristic

Zlatar

et al. 2022

JSCS

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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. 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 1T2g excited state term. Both isomers have a strongly delocalized structure according to the natural bonding orbital (NBO) analysis. The trans(O5) geometry has the stabilization of the whole system for roughly 87 kJ/mol and makes this isomer as the only one present in the reaction mixture.

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Section: Accepted Manuscriptmentioning

confidence: 99%