About: 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.

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About: 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. Goto Sponge NotDistinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
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 (en)
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. (en)
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. (en)
skos:notation	RIV/61388980:_____/02:50023004!RIV/2003/AV0/A50003/N
http://linked.open.../vavai/riv/strany	813;821
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(LN00A028), Z(AV0Z4032918)
http://linked.open...iv/cisloPeriodika	6
http://linked.open...vai/riv/dodaniDat	2003
http://linked.open...aciTvurceVysledku	Holub, Josef Hnyk, Drahomír
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	667562
http://linked.open...ai/riv/idVysledku	RIV/61388980:_____/02:50023004
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	boranes; carboranes; thiaboranes (en)
http://linked.open.../riv/klicoveSlovo	boranes thiaboranes carboranes
http://linked.open...odStatuVydavatele	CZ - Česká republika
http://linked.open...ontrolniKodProRIV	[67D5B258C480]
http://linked.open...i/riv/nazevZdroje	Collection of Czechoslovak Chemical Communications
http://linked.open...in/vavai/riv/obor	CA
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	2 (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	2002
http://linked.open...v/svazekPeriodika	67
http://linked.open...iv/tvurceVysledku	Holub, Josef Hnyk, Drahomír
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	0010-0765
number of pages	9 (xsd:int)

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