Bonding and Electron Delocalization in Ruthenium(III) σ-Arylacetylide Radicals [ trans -Cl(η 2 -dppe) 2 RuC≡C(4-C 6 H 4 X)] + (X = NO 2 , C(O)H, C(O)Me, F, H, OMe, NMe 2 ): Misleading Aspects of the ESR Anisotropy.

Gauthier, NicolasTchouar, NoureddineJustaud, FredericArgouarch, GillesCifuentes, MarieToupet, LoicTouchard, DanielHalet, Jean-FrancoisRigaut, StephaneCostuas, KarinePaul, FredericHumphrey, Mark2015-12-100276-7333http://hdl.handle.net/1885/56158The bonding within the series of [trans-Cl(η2-dppe) 2RuC≡C(4-C6H4X)]n+ complexes (1-Xn+; n = 1, 0 and X = NO2, C(O)H, C(O)Me, F, H, OMe, NMe2) has been examined by IR, ESR, and UV-vis-near-IR spectroscopy together with computational modeling. A strongKeywords: Computational modeling; Coordination spheres; Delocalization; DFT calculations; Electron-delocalization; Experimental observations; Large anisotropies; Metal fragments; Near-ir spectroscopies; Rhombic symmetries; Spin delocalization; Substituent effects;Bonding and Electron Delocalization in Ruthenium(III) σ-Arylacetylide Radicals [ trans -Cl(η 2 -dppe) 2 RuC≡C(4-C 6 H 4 X)] + (X = NO 2 , C(O)H, C(O)Me, F, H, OMe, NMe 2 ): Misleading Aspects of the ESR Anisotropy.200910.1021/om801138q2016-02-24