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

Wanner M; Scheiring T; Kaim W; Slep LD; Baraldo LM; Olabe JA; Zalis S; Baerends EJ

Inorganic Chemistry, Vol.40, No.22, 5704-5707, 2001

Wanner M, Scheiring T, Kaim W, Slep LD, Baraldo LM, Olabe JA, Zalis S, Baerends EJ

The g factor components of [(NC)(5)M(No)](3-) were calculated by relativistic density functional calculations, including spin-orbit coupling. The calculated values are in good agreement with previous (M = Fe) and new experimental results (M = Ru, Os). Spin-orbit coupling effects are particularly strong for the osmium. system. Whereas M-II-NO. is the most appropriate formulation describing the spin distribution, there is substantial contribution (ca. 25%) from the metal to the singly occupied MO in each case.