AI Article Synopsis
- The electron paramagnetic resonance (EPR) spectra of different molybdenum tris(dithiolene) complex anions show varying spin density characteristics based on their ligand composition.
- The [Mo(tfd)(3)](-) complex has more ligand-based spin, while [Mo(bdt)(3)](-) exhibits a higher degree of metal-based spin; the isotropic (95,97)Mo hyperfine interaction increases by 2.5 times from one to the other.
- Mixed-ligand complexes display intermediate properties, with increased metal character in spin correlating to higher bdt content, and these findings align with density functional theory calculations.
Article Abstract
Electron paramagnetic resonance spectra of homoleptic and mixed-ligand molybdenum tris(dithiolene) complex anions [Mo(tfd)(m)(bdt)(n)](-) (n + m = 3; bdt = S(2)C(6)H(4); tfd = S(2)C(2)(CF(3))(2)) reveal that the spin density has mixed metal-ligand character with more ligand-based spin for [Mo(tfd)(3)](-) and a higher degree of metal-based spin for [Mo(bdt)(3)](-): the magnitude of the isotropic (95,97)Mo hyperfine interaction increases continuously, by a factor of 2.5, on going from the former to the latter. The mixed complexes fall in between, and the metal character of the spin increases with the bdt content. The experiments were corroborated by density functional theory computations, which reproduce this steady increase in metal-based character.
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| http://dx.doi.org/10.1021/ic201047k | DOI Listing |
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