%0 Journal Article %1 Fekl.2011 %A Fekl, Ulrich %A Sarkar, Biprajit %A Kaim, Wolfgang %A Zimmer-De Iuliis, Marco %A Nguyen, Neilson. %D 2011 %J Inorganic Chemistry %K ESR anion coupling hyperfine molybdenum radical redn thiolene %N 18 %P 8685--8687 %R 10.1021/ic201047k %T Tuning of the Spin Distribution between Ligand- and Metal-Based Spin: Electron Paramagnetic Resonance of Mixed-Ligand Molybdenum Tris(dithiolene) Complex Anions %V 50 %X ESR spectra of homoleptic and mixed-ligand molybdenum tris(dithiolene) complex anions Mo(tfd)m(bdt)n- (n + m = 3; bdt = S2C6H4; tfd = S2C2(CF3)2) showed that the spin d. had 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 95,97Mo hyperfine interaction increased continuously, by a factor of 2.5, on going from the former to the latter. The mixed complexes were in between, and the metal character of the spin increased with the bdt content. The expts. were corroborated by d. functional theory computations, which reproduced this steady increase in metal-based character. on SciFinder(R)

@article{Fekl.2011, abstract = {ESR spectra of homoleptic and mixed-ligand molybdenum tris(dithiolene) complex anions [Mo(tfd)m(bdt)n]- (n + m = 3; bdt = S2C6H4; tfd = S2C2(CF3)2) showed that the spin d. had 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 95,97Mo hyperfine interaction increased continuously, by a factor of 2.5, on going from the former to the latter. The mixed complexes were in between, and the metal character of the spin increased with the bdt content. The expts. were corroborated by d. functional theory computations, which reproduced this steady increase in metal-based character. [on SciFinder(R)]}, added-at = {2022-06-15T11:26:56.000+0200}, author = {Fekl, Ulrich and Sarkar, Biprajit and Kaim, Wolfgang and {Zimmer-De Iuliis}, Marco and Nguyen, Neilson.}, biburl = {https://puma.ub.uni-stuttgart.de/bibtex/236933c1f4a7327c021a707b134fb8949/huebleriac}, doi = {10.1021/ic201047k}, interhash = {52fa912c90395c2a7f246c2329b05197}, intrahash = {36933c1f4a7327c021a707b134fb8949}, issn = {0020-1669}, journal = {Inorganic Chemistry}, keywords = {ESR anion coupling hyperfine molybdenum radical redn thiolene}, number = 18, pages = {8685--8687}, timestamp = {2022-06-15T09:26:56.000+0200}, title = {Tuning of the Spin Distribution between Ligand- and Metal-Based Spin: Electron Paramagnetic Resonance of Mixed-Ligand Molybdenum Tris(dithiolene) Complex Anions}, volume = 50, year = 2011 }