EPR characteristics of the [(NC)(5)M(NO)](3-) ions (M = Fe, Ru, Os). Experimental and DFT study establishing NO center dot as a ligand

Authors
Wanner, M Scheiring, T Kaim, W Slep, LD Baraldo, LM Olabe, JA Zalis, S Baerends, EJ
Citation
M. Wanner et al., EPR characteristics of the [(NC)(5)M(NO)](3-) ions (M = Fe, Ru, Os). Experimental and DFT study establishing NO center dot as a ligand, INORG CHEM, 40(22), 2001, pp. 5704
Citations number
52
Categorie Soggetti
Inorganic & Nuclear Chemistry
Journal title
INORGANIC CHEMISTRY
ISSN journal
00201669 → ACNP
Volume
40
Issue
22
Year of publication
2001
Database
ISI
SICI code
0020-1669(20011022)40:22<5704:ECOT[I>2.0.ZU;2-9
Abstract
The g factor components of [(NC)(5)M(No)](3-) were calculated by relativist ic density functional calculations, including spin-orbit coupling. The calc ulated values are in good agreement with previous (M = Fe) and new experime ntal results (M = Ru, Os). Spin-orbit coupling effects are particularly str ong for the osmium. system. Whereas M-II-NO. is the most appropriate formul ation describing the spin distribution, there is substantial contribution ( ca. 25%) from the metal to the singly occupied MO in each case.