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Statements

Subject Item
n2:RIV%2F61388980%3A_____%2F03%3A50033039%21RIV%2F2004%2FMSM%2FA50004%2FN
rdf:type
skos:Concept n15:Vysledek
dcterms: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.
dcterms: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.
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.
skos:notation
RIV/61388980:_____/03:50033039!RIV/2004/MSM/A50004/N
n5:strany
3541;3545
n5:aktivita
n16:P n16:Z
n5:aktivity
P(LN00A028), Z(AV0Z4032918)
n5:cisloPeriodika
27
n5:dodaniDat
n12:2004
n5:domaciTvurceVysledku
Londesborough, Michael n9:2495074 n9:4302834 n9:1509640
n5:druhVysledku
n13:J
n5:duvernostUdaju
n18:S
n5:entitaPredkladatele
n11:predkladatel
n5:idSjednocenehoVysledku
630076
n5:idVysledku
RIV/61388980:_____/03:50033039
n5:jazykVysledku
n10:eng
n5:klicovaSlova
boranes; heteroboranes; NMR spectroscopy
n5:klicoveSlovo
n8:boranes n8:NMR%20spectroscopy n8:heteroboranes
n5:kodStatuVydavatele
GB - Spojené království Velké Británie a Severního Irska
n5:kontrolniKodProRIV
[42233C9E6A82]
n5:nazevZdroje
Polyhedron
n5:obor
n7:CA
n5:pocetDomacichTvurcuVysledku
4
n5:pocetTvurcuVysledku
5
n5:pocetUcastnikuAkce
0
n5:pocetZahranicnichUcastnikuAkce
0
n5:projekt
n14:LN00A028
n5:rokUplatneniVysledku
n12:2003
n5:svazekPeriodika
22
n5:tvurceVysledku
Shoemaker, R. K. Londesborough, Michael Hnyk, Drahomír Holub, Josef Janoušek, Zbyněk
n5:zamer
n17:AV0Z4032918
s:issn
0277-5387
s:numberOfPages
5