%0 Journal Article %1 Wanner.2001b %A Wanner, Matthias %A Scheiring, Thomas %A Kaim, Wolfgang %A Slep, Leonardo D. %A Baraldo, Luis M. %A Olabe, Jose A. %A Zalis, Stanislav %A Baerends, Evert Jan. %D 2001 %J Inorganic Chemistry %K 8 ESR ESR;osmium ESR;ruthenium Group complex complex;iron cyano nitrosyl prepn %N 22 %P 5704--5707 %R 10.1021/ic010452s %T EPR Characteristics of the (NC)5M(NO)3- Ions (M = Fe, Ru, Os). Experimental and DFT Study Establishing NO.bul. as a Ligand %V 40 %X 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)

@article{Wanner.2001b, 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)]}, added-at = {2022-06-15T11:26:56.000+0200}, author = {Wanner, Matthias and Scheiring, Thomas and Kaim, Wolfgang and Slep, Leonardo D. and Baraldo, Luis M. and Olabe, Jose A. and Zalis, Stanislav and Baerends, Evert Jan.}, biburl = {https://puma.ub.uni-stuttgart.de/bibtex/2704ea00c19a09a11422b8a0e260199ab/huebleriac}, doi = {10.1021/ic010452s}, interhash = {d9ad95bebcf24d1735c80352fb999e8d}, intrahash = {704ea00c19a09a11422b8a0e260199ab}, issn = {0020-1669}, journal = {Inorganic Chemistry}, keywords = {8 ESR ESR;osmium ESR;ruthenium Group complex complex;iron cyano nitrosyl prepn}, number = 22, pages = {5704--5707}, timestamp = {2022-06-15T09:26:56.000+0200}, title = {EPR Characteristics of the [(NC)5M(NO)]3- Ions (M = Fe, Ru, Os). Experimental and DFT Study Establishing NO.bul. as a Ligand}, volume = 40, year = 2001 }