EPR Characteristics of the (NC)5M(NO)3- Ions (M = Fe, Ru, Os). Experimental and DFT Study Establishing NO.bul. as a Ligand

, , , , , , , und . Inorganic Chemistry 40 (22): 5704--5707 (2001)


K2(NC)5Ru(NO) was prepd. from K4Ru(CN)6 and KNO2 and converted to (NEt4)2(NC)5Ru(NO). The g factor components of (NC)5M(NO)3- (M = Fe, Ru, Os) were calcd. by relativistic d. functional calcns., including spin-orbit coupling. The calcd. values are in good agreement with previous (M = Fe) and new exptl. results (M = Ru, Os). Spin-orbit coupling effects are particularly strong for the osmium system. Whereas MII-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. on SciFinder(R)

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