About: EPR Insensitivity of the Metal-Nitrosyl Spin-Bearing Moiety in Complexes [Ln RuII-NO.DEG.]k

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Description	A survey of 18 paramagnetic species [LnRu(NO)]k, including 7 new examples studied by in situ electrolysis, reveals a surprisingly narrow range of EPR parameters despite a wide variety of ligands such as pyridine, polypyridines, imines, amines, nitriles, phosphines, carbonyl, cyclopentadienides, halides, hydride, hydroxide, thiocyanate or cyanide: g1 = 2.015 +/-0.02, g2 = 1.990 +/-0.015, g3 = 1.892 +/-0.03, gav = 1.968 +/-0.02, .DELTA.g = g1-g3 = 0.122 +/-0.037, A2(14N) = 3.3 +/-0.5 mT. This rather small variability, smaller still if the organometallic compounds are excluded, differs from the wider range of EPR data reported for (S=1/2)-nitrosyliron species; apparently, the {RuNO}7 configuration involves a rather invariant and relatively covalent metal-NO interaction. DFT calculations were employed for [(NC)5Ru(NO)]3- to reproduce the EPR data, to evaluate the spin distribution (58% spin density on NO). A survey of 18 paramagnetic species [LnRu(NO)]k, including 7 new examples studied by in situ electrolysis, reveals a surprisingly narrow range of EPR parameters despite a wide variety of ligands such as pyridine, polypyridines, imines, amines, nitriles, phosphines, carbonyl, cyclopentadienides, halides, hydride, hydroxide, thiocyanate or cyanide: g1 = 2.015 +/-0.02, g2 = 1.990 +/-0.015, g3 = 1.892 +/-0.03, gav = 1.968 +/-0.02, .DELTA.g = g1-g3 = 0.122 +/-0.037, A2(14N) = 3.3 +/-0.5 mT. This rather small variability, smaller still if the organometallic compounds are excluded, differs from the wider range of EPR data reported for (S=1/2)-nitrosyliron species; apparently, the {RuNO}7 configuration involves a rather invariant and relatively covalent metal-NO interaction. DFT calculations were employed for [(NC)5Ru(NO)]3- to reproduce the EPR data, to evaluate the spin distribution (58% spin density on NO). (en) Studovaných 18 paramagnetických komplexů [LnRu(NO)]k, včetně 7 nových příkladů studovaných elektrolyticky in situ, vykazuje překvapivě úzkou oblast EPR parametrů pro širokou oblast ligandů jako pyridin, polypyridiny, iminy, aminy, nitrily, fosfiny, karbonyly, cyclopentadienily, halidy, hydridy, hydroxidy, thiokyanaty a kyanid: g1 = 2.015 +/-0.02, g2 = 1.990 +/-0.015, g3 = 1.892 +/-0.03, gav = 1.968 +/-0.02, .DELTA.g = g1-g3 = 0.122 +/-0.037, A2(14N) = 3.3 +/-0.5 mT. Provedené DFT výpočty zreprodukovaly EPR data, ukázaly na rozložení spinové hustoty (58% spinové hustoty na NO), a objasnily strukturní změny v průběhu redukce jako jsou prohnutí Ru-N-O a prodloužení vazby Ru-NO. (cs)
Title	EPR Insensitivity of the Metal-Nitrosyl Spin-Bearing Moiety in Complexes [Ln RuII-NO.DEG.]k EPR Insensitivity of the Metal-Nitrosyl Spin-Bearing Moiety in Complexes [Ln RuII-NO.DEG.]k (en) EPR necitlivost části nesoucí spin kov - nitrosyl v komplexech [Ln RuII-NO]k (cs)
skos:prefLabel	EPR Insensitivity of the Metal-Nitrosyl Spin-Bearing Moiety in Complexes [Ln RuII-NO.DEG.]k EPR Insensitivity of the Metal-Nitrosyl Spin-Bearing Moiety in Complexes [Ln RuII-NO.DEG.]k (en) EPR necitlivost části nesoucí spin kov - nitrosyl v komplexech [Ln RuII-NO]k (cs)
skos:notation	RIV/61388955:_____/04:00101137!RIV/2005/AV0/A54005/N
http://linked.open.../vavai/riv/strany	2902;2907
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(OC D14.20), Z(AV0Z4040901)
http://linked.open...iv/cisloPeriodika	14
http://linked.open...vai/riv/dodaniDat	2005
http://linked.open...aciTvurceVysledku	Záliš, Stanislav
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Ústav fyzikální chemie J. Heyrovského AV ČR, v.v.i.
http://linked.open...dnocenehoVysledku	563063
http://linked.open...ai/riv/idVysledku	RIV/61388955:_____/04:00101137
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	density functional calculations; EPR spectroscopy; nitric oxide (en)
http://linked.open.../riv/klicoveSlovo	EPR spectroscopy nitric oxide density functional calculations
http://linked.open...odStatuVydavatele	DE - Spolková republika Německo
http://linked.open...ontrolniKodProRIV	[14AF660C1C4D]
http://linked.open...i/riv/nazevZdroje	European Journal of Inorganic Chemistry
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	7 (xsd:int)
http://linked.open...vavai/riv/projekt	http://linked.opendata.cz/resource/domain/vavai/projekt/OC%20D14.20
http://linked.open...UplatneniVysledku	2004
http://linked.open...v/svazekPeriodika	-
http://linked.open...iv/tvurceVysledku	Kaim, W. Sarkar, B. Sieger, M. Záliš, Stanislav Olabe, J. A. Roncaroli, F. Frantz, S.
http://linked.open...n/vavai/riv/zamer	Objasňování zákonitostí vztahů struktury a vlastností - zejména dynamiky a chemické reaktivity - látek a molekulárních systémů
issn	1434-1948
number of pages	6 (xsd:int)

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