About: Computational study of structures and properties of metallaboranes: Cobalt bis(dicarbollide)

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About: Computational study of structures and properties of metallaboranes: Cobalt bis(dicarbollide) Goto Sponge NotDistinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	A density functional study at the BP86/AE1 level is presented for the cobalt bis(dicarbollide) ion [3-Co(1,2-C2B9H11)(2)](-) (1) and selected isomers and rotamers thereof. Rotation of the two dicarbollide moieties with respect to each other is facile, as judged by the small energetic separation of the three rotamers located (within 11 kJ mol(-1)) and by the low barriers for their interconversion (at most 41 kJ mol(-1)). Larger such effects are found for the as-yet unknown Co-59 chemical shift, for which a value in the range between -1800 and -2400 ppm is predicted. Even though the accuracy achieved for the theoretical delta(B-11) values is somewhat lower than that for heteroboranes at conventional ab initio levels, the level of density functional employed can afford qualitatively reliable chemical shifts, which can be useful in assignments and structural refinements of heteroboranes containing transition metal. A density functional study at the BP86/AE1 level is presented for the cobalt bis(dicarbollide) ion [3-Co(1,2-C2B9H11)(2)](-) (1) and selected isomers and rotamers thereof. Rotation of the two dicarbollide moieties with respect to each other is facile, as judged by the small energetic separation of the three rotamers located (within 11 kJ mol(-1)) and by the low barriers for their interconversion (at most 41 kJ mol(-1)). Larger such effects are found for the as-yet unknown Co-59 chemical shift, for which a value in the range between -1800 and -2400 ppm is predicted. Even though the accuracy achieved for the theoretical delta(B-11) values is somewhat lower than that for heteroboranes at conventional ab initio levels, the level of density functional employed can afford qualitatively reliable chemical shifts, which can be useful in assignments and structural refinements of heteroboranes containing transition metal. (en) Početní studie struktury a vlastností metallaboranů. (cs)
Title	Computational study of structures and properties of metallaboranes: Cobalt bis(dicarbollide) Computational study of structures and properties of metallaboranes: Cobalt bis(dicarbollide) (en) Početní studie struktury a vlastností metallaboranů (cs)
skos:prefLabel	Computational study of structures and properties of metallaboranes: Cobalt bis(dicarbollide) Computational study of structures and properties of metallaboranes: Cobalt bis(dicarbollide) (en) Početní studie struktury a vlastností metallaboranů (cs)
skos:notation	RIV/61388980:_____/05:00021602!RIV06-AV0-61388980
http://linked.open.../vavai/riv/strany	4109;4120
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(LC523), Z(AV0Z40320502)
http://linked.open...iv/cisloPeriodika	14
http://linked.open...vai/riv/dodaniDat	2006
http://linked.open...aciTvurceVysledku	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	516079
http://linked.open...ai/riv/idVysledku	RIV/61388980:_____/05:00021602
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	carboranes; cobalt; density functional calculations (en)
http://linked.open.../riv/klicoveSlovo	cobalt carboranes density functional calculations
http://linked.open...odStatuVydavatele	DE - Spolková republika Německo
http://linked.open...ontrolniKodProRIV	[B430B16A7FA3]
http://linked.open...i/riv/nazevZdroje	Chemistry European Journal
http://linked.open...in/vavai/riv/obor	CA
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	3 (xsd:int)
http://linked.open...vavai/riv/projekt	Perspective inorganic materials
http://linked.open...UplatneniVysledku	2005
http://linked.open...v/svazekPeriodika	11
http://linked.open...iv/tvurceVysledku	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	0947-6539
number of pages	12 (xsd:int)

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