New rhodium(III)-ED3AP complex: Crystal structure, characterization and computational chemistry
Radovanovic MD, Ristic MS, Zlatar M, Heinemann FW, Matovic ZD (2022)
Publication Type: Journal article
Publication year: 2022
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Abstract
Only one (trans(O-5)-Na[Rh(ED3AP)]center dot 3H(2)O) 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(O-5) 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 dif-ferences among isomers in means of a splitting pattern of (1)T(2)g excited state term. Both isomers have a strongly delocalized structure, according to the nat-ural bonding orbital (NBO) analysis. The trans(O5) geometry has the stabiliz-ation 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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Serbia (RS)How to cite
APA:
Radovanovic, M.D., Ristic, M.S., Zlatar, M., Heinemann, F.W., & Matovic, Z.D. (2022). New rhodium(III)-ED3AP complex: Crystal structure, characterization and computational chemistry. Journal of the Serbian Chemical Society. https://doi.org/10.2298/JSC211230003R
MLA:
Radovanovic, Marko D., et al. "New rhodium(III)-ED3AP complex: Crystal structure, characterization and computational chemistry." Journal of the Serbian Chemical Society (2022).
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