About: Computational Studies of Structures and Properties of Metallaboranes. 2. Transition-Metal Dicarbollide Complexes

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	A density functional study at the BP86 level is presented for metal bis(dicarbollides), [3-M-(1,2-C2B9H11)2]n (M/n = Fe,Ru/2-, Co,Rh/1-, Ni,Pd/0), as well as selected mixed- and half-sandwich complexes [3-M(L)-(1,2-C2B9H11)] {M(L) = Fe(C6H3Me3), Ru(C6H6), Ru(CO)3, Rh(C5Me5)}. Available experimental 11B NMR chemical shifts of these complexes with closo structure of the metallacarborane moiety are reproduced reasonably well at the GIAO-B3LYP/II' level, with mean absolute deviations of ca. 3 ppm (over a chemical-shift range of ca. 50 ppm). The potential usefulness of this computational protocol for assignments and structural refinements of transition-metal-containing heteroboranes is illustrated in an application to 14-vertex closo clusters [1,14-{(arene)Ru}2(x,y-C2B10H12), where the C-substitution pattern in the carborane moiety is identified. A density functional study at the BP86 level is presented for metal bis(dicarbollides), [3-M-(1,2-C2B9H11)2]n (M/n = Fe,Ru/2-, Co,Rh/1-, Ni,Pd/0), as well as selected mixed- and half-sandwich complexes [3-M(L)-(1,2-C2B9H11)] {M(L) = Fe(C6H3Me3), Ru(C6H6), Ru(CO)3, Rh(C5Me5)}. Available experimental 11B NMR chemical shifts of these complexes with closo structure of the metallacarborane moiety are reproduced reasonably well at the GIAO-B3LYP/II' level, with mean absolute deviations of ca. 3 ppm (over a chemical-shift range of ca. 50 ppm). The potential usefulness of this computational protocol for assignments and structural refinements of transition-metal-containing heteroboranes is illustrated in an application to 14-vertex closo clusters [1,14-{(arene)Ru}2(x,y-C2B10H12), where the C-substitution pattern in the carborane moiety is identified. (en) Výpočetní studie struktur a vlastností metalaboranů. Komplexy přechodných kovů a dikarbolidů. (cs)
Title	Computational Studies of Structures and Properties of Metallaboranes. 2. Transition-Metal Dicarbollide Complexes Výpočetní studie struktur a vlastností metalaboranů. Komplexy přechodných kovů a dikarbolidů (cs) Computational Studies of Structures and Properties of Metallaboranes. 2. Transition-Metal Dicarbollide Complexes (en)
skos:prefLabel	Computational Studies of Structures and Properties of Metallaboranes. 2. Transition-Metal Dicarbollide Complexes Výpočetní studie struktur a vlastností metalaboranů. Komplexy přechodných kovů a dikarbolidů (cs) Computational Studies of Structures and Properties of Metallaboranes. 2. Transition-Metal Dicarbollide Complexes (en)
skos:notation	RIV/61388980:_____/06:00040333!RIV07-MSM-61388980
http://linked.open.../vavai/riv/strany	2173;2181
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(LC523), Z(AV0Z40320502)
http://linked.open...iv/cisloPeriodika	9
http://linked.open...vai/riv/dodaniDat	2007
http://linked.open...aciTvurceVysledku	Holub, Josef Hnyk, Drahomír Macháček, Jan
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 anorganické chemie AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	469480
http://linked.open...ai/riv/idVysledku	RIV/61388980:_____/06:00040333
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	metallaboranes (en)
http://linked.open.../riv/klicoveSlovo	metallaboranes
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[A51646C7F617]
http://linked.open...i/riv/nazevZdroje	Organometallics
http://linked.open...in/vavai/riv/obor	CA
http://linked.open...ichTvurcuVysledku	3 (xsd:int)
http://linked.open...cetTvurcuVysledku	4 (xsd:int)
http://linked.open...vavai/riv/projekt	Perspective inorganic materials
http://linked.open...UplatneniVysledku	2006
http://linked.open...v/svazekPeriodika	25
http://linked.open...iv/tvurceVysledku	Holub, Josef Macháček, Jan Hnyk, Drahomír Bühl, M.
http://linked.open...n/vavai/riv/zamer	Design, syntéza a charakterizace klastrů, kompozitů, komplexů a dalších sloučenin na bázi anorganických látek; mechanismy a kinetika jejich interakcí
issn	0276-7333
number of pages	9 (xsd:int)

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