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Statements

Subject Item
n2:RIV%2F61388980%3A_____%2F02%3A50023004%21RIV%2F2003%2FAV0%2FA50003%2FN
rdf:type
skos:Concept n11:Vysledek
dcterms:description
A solution of nido-5,6-C2B8H12 reacted in the presence of Et3N with sulfur to yield the first mixed triheteroborane based on the [arachno-B10H14](2-) framework (C-2v symmetry), i.e. arachno-5,6,9-C2SB7H11. This compound is isoelectrolobal with known arachno-5,6,9-C3B7H13. The structures of these two ten-vertex arachno triheteroboranes have been established by the ab initio/IGLO (and GIAO-SCF)/NMR method. The presence of three heteroatoms and the absence of the hydrogen atom bridging the 5 and 10 atoms are responsible for a symmetry reduction from C-2v to C-1 in both compounds. The carbon atoms are compressed toward the center and the sulfur atom is pushed away from the center of the respective cluster relative to the positions they would have in [arachno-B10H14](2-). These distortions from the parent compound are well described by the MP2/6-31* geometrical parameters. A good fit between the computed and measured B-11 chemical shifts revealed that the MP2/6-31G* internal coordinates are good representa A solution of nido-5,6-C2B8H12 reacted in the presence of Et3N with sulfur to yield the first mixed triheteroborane based on the [arachno-B10H14](2-) framework (C-2v symmetry), i.e. arachno-5,6,9-C2SB7H11. This compound is isoelectrolobal with known arachno-5,6,9-C3B7H13. The structures of these two ten-vertex arachno triheteroboranes have been established by the ab initio/IGLO (and GIAO-SCF)/NMR method. The presence of three heteroatoms and the absence of the hydrogen atom bridging the 5 and 10 atoms are responsible for a symmetry reduction from C-2v to C-1 in both compounds. The carbon atoms are compressed toward the center and the sulfur atom is pushed away from the center of the respective cluster relative to the positions they would have in [arachno-B10H14](2-). These distortions from the parent compound are well described by the MP2/6-31* geometrical parameters. A good fit between the computed and measured B-11 chemical shifts revealed that the MP2/6-31G* internal coordinates are good representa
dcterms:title
Two forgotten ten-vertex arachno triheteroboranes: arachno-5,6,9-C2SB7H11 and arachno-5,6,9-C3B7H13, their molecular structure determination by ab initio/nmr approach and synthesis of the thiacarbaborane. Two forgotten ten-vertex arachno triheteroboranes: arachno-5,6,9-C2SB7H11 and arachno-5,6,9-C3B7H13, their molecular structure determination by ab initio/nmr approach and synthesis of the thiacarbaborane.
skos:prefLabel
Two forgotten ten-vertex arachno triheteroboranes: arachno-5,6,9-C2SB7H11 and arachno-5,6,9-C3B7H13, their molecular structure determination by ab initio/nmr approach and synthesis of the thiacarbaborane. Two forgotten ten-vertex arachno triheteroboranes: arachno-5,6,9-C2SB7H11 and arachno-5,6,9-C3B7H13, their molecular structure determination by ab initio/nmr approach and synthesis of the thiacarbaborane.
skos:notation
RIV/61388980:_____/02:50023004!RIV/2003/AV0/A50003/N
n3:strany
813;821
n3:aktivita
n10:P n10:Z
n3:aktivity
P(LN00A028), Z(AV0Z4032918)
n3:cisloPeriodika
6
n3:dodaniDat
n14:2003
n3:domaciTvurceVysledku
n8:2495074 n8:1509640
n3:druhVysledku
n6:J
n3:duvernostUdaju
n18:S
n3:entitaPredkladatele
n17:predkladatel
n3:idSjednocenehoVysledku
667562
n3:idVysledku
RIV/61388980:_____/02:50023004
n3:jazykVysledku
n12:eng
n3:klicovaSlova
boranes; carboranes; thiaboranes
n3:klicoveSlovo
n5:carboranes n5:boranes n5:thiaboranes
n3:kodStatuVydavatele
CZ - Česká republika
n3:kontrolniKodProRIV
[67D5B258C480]
n3:nazevZdroje
Collection of Czechoslovak Chemical Communications
n3:obor
n16:CA
n3:pocetDomacichTvurcuVysledku
2
n3:pocetTvurcuVysledku
2
n3:pocetUcastnikuAkce
0
n3:pocetZahranicnichUcastnikuAkce
0
n3:projekt
n4:LN00A028
n3:rokUplatneniVysledku
n14:2002
n3:svazekPeriodika
67
n3:tvurceVysledku
Holub, Josef Hnyk, Drahomír
n3:zamer
n9:AV0Z4032918
s:issn
0010-0765
s:numberOfPages
9