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

Only one (trans(O5)-Na[Rh(ED3AP)]?3H2O) of possible two isomers was synthesized and characterized by single crystal X-ray analysis, IR UV?Vis spectroscopy. Computational analysis both performed with three levels theory (B3LYP/TZV, BP86/TZV, OPBE/TZV), which gave consistent results. The more stable isomer total energy ligand field stabilization (LFSE) trans(O5) appeared in synthesis. calculation excited state energies complied spectra, especially OPBE functional. results pointed out the differences among means a splitting pattern 1T2g term. Both have strongly delocalized structure, according to natural bonding orbital (NBO) analysis. NBO shows that is than trans(O5O6) for approx. 87 kJ/mol. Therefore, only present reaction mixture.