TY - JOUR AU - Radovanović, Marko D. AU - Ristić, Marija S. AU - Zlatar, Matija AU - Heinemann, Frank W. AU - Matović, Zoran D. PY - 2022/02/18 Y2 - 2024/03/28 TI - New rhodium(III)–ED3AP complex: Crystal structure, characterization and computational chemistry: Scientific paper JF - Journal of the Serbian Chemical Society JA - J. Serb. Chem. Soc. VL - 87 IS - 5 SE - Inorganic Chemistry DO - 10.2298/JSC211230003R UR - https://www.shd-pub.org.rs/index.php/JSCS/article/view/11533 SP - 561-573 AB - <p>Only one (<em>trans</em>(O<sub>5</sub>)-Na[Rh(ED3AP)]∙3H<sub>2</sub>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 <em>trans</em>(O<sub>5</sub>) 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 <sup>1</sup>T<sub>2g</sub> excited state term. Both isomers have a strongly delocalized structure, according to the nat­ural bonding orbital (NBO) analysis. NBO analysis shows that the <em>trans</em>(O<sub>5</sub>) isomer is more stable than <em>trans</em>(O<sub>5</sub>O<sub>6</sub>) for approx. 87 kJ/mol. Therefore, only the <em>trans</em>(O<sub>5</sub>) isomer is present in the reaction mixture.</p> ER -