Abstract
Mer-RhBr3(Me2pzH)3 (Me2pzH = 3,5-dimethylpyrazole) (monoclinic, P21/n, a = 8.3300 (5) A, b = 16.2889 (9) A, c = 15.9299 (11) A, α = 90°, β = 100.217 (5)°, γ = 90°; V = 2,127.2 (2) A3; Z = 4) has been characterized by X-ray diffraction, 1H and 13C nuclear magnetic resonance spectroscopy, infrared spectroscopy, and electronic absorption spectroscopy, and modeled by density functional theory (DFT) and time-dependent density functional theory (TDDFT). Mer-RhBr3(Me2pzH)3 is an octahedral complex with a HOMO → LUMO transition at 486 nm. The DFT and TDDFT calculations predicted mer-RhBr3(Me2pzH)3 to be an octahedral complex with a HOMO → LUMO transition at 540 nm. Mer-RhBr3(Me2pzH)3 (Me2pzH = 3,5-dimethylpyrazole) has been structurally characterized by single crystal X-ray diffraction, spectroscopically characterized, and modeled by Density Functional Theory and Time-Dependent Density Functional Theory.
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