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)
%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
}
