About: Synthesis of the first 11-vertex arachno-dicarbathiaborane anion, [1,6,7-C2SB8H11](-). Theoretical refinement of its structure.

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About: Synthesis of the first 11-vertex arachno-dicarbathiaborane anion, [1,6,7-C2SB8H11](-). Theoretical refinement of its structure. Goto Sponge NotDistinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	The addition of elemental sulphur to the 10-vertex nido dicarborane [6,9-C(2)B(8)H10](2-)(2) engenders the new 11-vertex species [1,6,7-C2SB8H11](-) (2), which has been structurally characterised using the ab initio/GIAO/NMR method and by deductions made from observations on its reaction chemistry. These combined studies revealed 2 to adopt a structure that is formally derived from the hypothetical parent [closo-B13H13](2-) anion by removal of two adjacent six-coordinate and five-coordinate vertices. Since the GIAO calculations of B-11 and C-13 chemical shifts, employing the RMP2/6-31G* geometry, showed an excellent agreement with the experimental findings, in particular those for delta(B-11) and delta(C-13) that were computed at the GIAO-RMP2/II' level, the RMP2/6-31G* parameters can be deemed a good representation of the molecular structure of 2 in solution. The other possible structural alternatives of 2 could be ruled out on the basis of geometrical, energetic, and NMR criteria. The addition of elemental sulphur to the 10-vertex nido dicarborane [6,9-C(2)B(8)H10](2-)(2) engenders the new 11-vertex species [1,6,7-C2SB8H11](-) (2), which has been structurally characterised using the ab initio/GIAO/NMR method and by deductions made from observations on its reaction chemistry. These combined studies revealed 2 to adopt a structure that is formally derived from the hypothetical parent [closo-B13H13](2-) anion by removal of two adjacent six-coordinate and five-coordinate vertices. Since the GIAO calculations of B-11 and C-13 chemical shifts, employing the RMP2/6-31G* geometry, showed an excellent agreement with the experimental findings, in particular those for delta(B-11) and delta(C-13) that were computed at the GIAO-RMP2/II' level, the RMP2/6-31G* parameters can be deemed a good representation of the molecular structure of 2 in solution. The other possible structural alternatives of 2 could be ruled out on the basis of geometrical, energetic, and NMR criteria. (en)
Title	Synthesis of the first 11-vertex arachno-dicarbathiaborane anion, [1,6,7-C2SB8H11](-). Theoretical refinement of its structure. Synthesis of the first 11-vertex arachno-dicarbathiaborane anion, [1,6,7-C2SB8H11](-). Theoretical refinement of its structure. (en)
skos:prefLabel	Synthesis of the first 11-vertex arachno-dicarbathiaborane anion, [1,6,7-C2SB8H11](-). Theoretical refinement of its structure. Synthesis of the first 11-vertex arachno-dicarbathiaborane anion, [1,6,7-C2SB8H11](-). Theoretical refinement of its structure. (en)
skos:notation	RIV/61388980:_____/03:50033039!RIV/2004/MSM/A50004/N
http://linked.open.../vavai/riv/strany	3541;3545
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(LN00A028), Z(AV0Z4032918)
http://linked.open...iv/cisloPeriodika	27
http://linked.open...vai/riv/dodaniDat	2004
http://linked.open...aciTvurceVysledku	Janoušek, Zbyněk Holub, Josef Hnyk, Drahomír Londesborough, Michael
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	630076
http://linked.open...ai/riv/idVysledku	RIV/61388980:_____/03:50033039
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	boranes; heteroboranes; NMR spectroscopy (en)
http://linked.open.../riv/klicoveSlovo	boranes NMR spectroscopy heteroboranes
http://linked.open...odStatuVydavatele	GB - Spojené království Velké Británie a Severního Irska
http://linked.open...ontrolniKodProRIV	[42233C9E6A82]
http://linked.open...i/riv/nazevZdroje	Polyhedron
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...ocetUcastnikuAkce	0 (xsd:int)
http://linked.open...nichUcastnikuAkce	0 (xsd:int)
http://linked.open...vavai/riv/projekt	New inorganic compounds and advanced materials
http://linked.open...UplatneniVysledku	2003
http://linked.open...v/svazekPeriodika	22
http://linked.open...iv/tvurceVysledku	Holub, Josef Hnyk, Drahomír Janoušek, Zbyněk Shoemaker, R. K. Londesborough, Michael
http://linked.open...n/vavai/riv/zamer	Synthesis and structure of novel (inorganic) compounds, clusters and composites; mechanisms of conversion and transfer in systems involving inorganic substance
issn	0277-5387
number of pages	5 (xsd:int)

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