About: Revisiting B20H16 by means of a joint computational/experimental NMR approach

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	A new synthesis of the fused macropolyhedral boron cluster B20H16 is described and its molecular structure in solution discussed, based on multi-nuclear NMR spectra, including COSY measurements, in relation to its previously elucidated solid-state structure. To verify the conclusions from the NMR study, experimentally determined chemical shifts are compared with calculated values at the GIAO-B3LYP level with a TZP basis set by Huzinaga. There is a very good agreement between the experimental and computed delta(B-11) values, suggesting that the MP2/6-31G* internal coordinates are a reasonable representation of the molecular geometry of this twenty-vertex cluster in solution that is essentially the same as its solid-state structure. A computational analysis of the FMO orbitals of B20H16, in particular of the LUMO, reveals that the four naked boron atoms, common for two shared icosahedral subclusters, are the reactive sites of this D-2d-symmetrical molecule. A new synthesis of the fused macropolyhedral boron cluster B20H16 is described and its molecular structure in solution discussed, based on multi-nuclear NMR spectra, including COSY measurements, in relation to its previously elucidated solid-state structure. To verify the conclusions from the NMR study, experimentally determined chemical shifts are compared with calculated values at the GIAO-B3LYP level with a TZP basis set by Huzinaga. There is a very good agreement between the experimental and computed delta(B-11) values, suggesting that the MP2/6-31G* internal coordinates are a reasonable representation of the molecular geometry of this twenty-vertex cluster in solution that is essentially the same as its solid-state structure. A computational analysis of the FMO orbitals of B20H16, in particular of the LUMO, reveals that the four naked boron atoms, common for two shared icosahedral subclusters, are the reactive sites of this D-2d-symmetrical molecule. (en)
Title	Revisiting B20H16 by means of a joint computational/experimental NMR approach Revisiting B20H16 by means of a joint computational/experimental NMR approach (en)
skos:prefLabel	Revisiting B20H16 by means of a joint computational/experimental NMR approach Revisiting B20H16 by means of a joint computational/experimental NMR approach (en)
skos:notation	RIV/61388980:_____/10:00354501!RIV11-GA0-61388980
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(GAP208/10/2269), Z(AV0Z40320502)
http://linked.open...iv/cisloPeriodika	11
http://linked.open...vai/riv/dodaniDat	2011
http://linked.open...aciTvurceVysledku	Holub, Josef Hnyk, Drahomír Macháček, Jan Londesborough, Michael Geoffrey Stephen
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	285165
http://linked.open...ai/riv/idVysledku	RIV/61388980:_____/10:00354501
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	boron; Ab initio calculations; NMR spectroscopy; clusters (en)
http://linked.open.../riv/klicoveSlovo	NMR spectroscopy clusters Ab initio calculations boron
http://linked.open...odStatuVydavatele	CZ - Česká republika
http://linked.open...ontrolniKodProRIV	[E82D3B637B96]
http://linked.open...i/riv/nazevZdroje	Collection of Czechoslovak Chemical Communications
http://linked.open...in/vavai/riv/obor	CA
http://linked.open...ichTvurcuVysledku	4 (xsd:int)
http://linked.open...cetTvurcuVysledku	5 (xsd:int)
http://linked.open...vavai/riv/projekt	Vývoj a strukturní charateristika možných prekursorů borových nanotrubic na bázi spojených ikosahedronů. Sdílené ikosahedrony kovem.
http://linked.open...UplatneniVysledku	2010
http://linked.open...v/svazekPeriodika	75
http://linked.open...iv/tvurceVysledku	Holub, Josef Londesborough, Michael Geoffrey Stephen Macháček, Jan Hnyk, Drahomír Jelínek, T.
http://linked.open...ain/vavai/riv/wos	000284230500004
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	0010-0765
number of pages	9 (xsd:int)

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