Article,

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

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Inorganic Chemistry, 40 (22): 5704--5707 (2001)
DOI: 10.1021/ic010452s

Abstract

K2[(NC)5Ru(NO)] was prepd. from K4[Ru(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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