About: Phosphacarborane chemistry: The synthesis of the parent phosphadicarbaboranes nido-7,8,9-PC2B8H11 and [nido-7,8,9-PC2B8H10](-), and their 10-Cl derivatives

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About: Phosphacarborane chemistry: The synthesis of the parent phosphadicarbaboranes nido-7,8,9-PC2B8H11 and [nido-7,8,9-PC2B8H10](-), and their 10-Cl derivatives - Analogs of the cyclopentadienide anion. Goto Sponge NotDistinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	The reaction of the carborane nido-5,6-C2B8H12 (1) with PCl3 in dichloromethane in the presence of a 'proton sponge' [PS = 1,8-bis(dimethylamino)naphthalene], followed by hydrolysis of the reaction mixture, resulted in the isolation of the eleven-vertex nido-phosphadicarbaboranes 7,8,9-PC2B8H11 (2) and 10-Cl-7,8,9-PC2B8H10 (10-Cl-2), depending on the ratio of the reactants. Both of these compounds can be deprotonated by PS to give the nido anions [7,8,9PC(2)B(8)H(10)](-) (2-) and [10-Cl-7,8,9-PC2B8H9](-) (10-Cl-2(-)). The molecular geometries of all compounds were optimized by ab initio methods at a correlated level of theory [RMP2(fc)] using the 6-31G* basis set and their correctness was assessed by a comparison of the experimental B-11 NMR chemical shifts with those calculated by the GIAO-SCF/II//RMP2(fc)/6-31G* method. Moreover, the structure of 10-Cl-2(-) was determined by an X-ray diffraction analysis. The anionic compounds 2(-) and 10-Cl-2(-) are analogs of the Cp (Cp = eta(5)-C5H5-) anion. ((C) The reaction of the carborane nido-5,6-C2B8H12 (1) with PCl3 in dichloromethane in the presence of a 'proton sponge' [PS = 1,8-bis(dimethylamino)naphthalene], followed by hydrolysis of the reaction mixture, resulted in the isolation of the eleven-vertex nido-phosphadicarbaboranes 7,8,9-PC2B8H11 (2) and 10-Cl-7,8,9-PC2B8H10 (10-Cl-2), depending on the ratio of the reactants. Both of these compounds can be deprotonated by PS to give the nido anions [7,8,9PC(2)B(8)H(10)](-) (2-) and [10-Cl-7,8,9-PC2B8H9](-) (10-Cl-2(-)). The molecular geometries of all compounds were optimized by ab initio methods at a correlated level of theory [RMP2(fc)] using the 6-31G* basis set and their correctness was assessed by a comparison of the experimental B-11 NMR chemical shifts with those calculated by the GIAO-SCF/II//RMP2(fc)/6-31G* method. Moreover, the structure of 10-Cl-2(-) was determined by an X-ray diffraction analysis. The anionic compounds 2(-) and 10-Cl-2(-) are analogs of the Cp (Cp = eta(5)-C5H5-) anion. ((C) (en)
Title	Phosphacarborane chemistry: The synthesis of the parent phosphadicarbaboranes nido-7,8,9-PC2B8H11 and [nido-7,8,9-PC2B8H10](-), and their 10-Cl derivatives - Analogs of the cyclopentadienide anion. Phosphacarborane chemistry: The synthesis of the parent phosphadicarbaboranes nido-7,8,9-PC2B8H11 and [nido-7,8,9-PC2B8H10](-), and their 10-Cl derivatives - Analogs of the cyclopentadienide anion. (en)
skos:prefLabel	Phosphacarborane chemistry: The synthesis of the parent phosphadicarbaboranes nido-7,8,9-PC2B8H11 and [nido-7,8,9-PC2B8H10](-), and their 10-Cl derivatives - Analogs of the cyclopentadienide anion. Phosphacarborane chemistry: The synthesis of the parent phosphadicarbaboranes nido-7,8,9-PC2B8H11 and [nido-7,8,9-PC2B8H10](-), and their 10-Cl derivatives - Analogs of the cyclopentadienide anion. (en)
skos:notation	RIV/61388980:_____/02:50023032!RIV/2003/AV0/A50003/N
http://linked.open.../vavai/riv/strany	2320;2326
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(LN00A028), Z(AV0Z4032918)
http://linked.open...iv/cisloPeriodika	9
http://linked.open...vai/riv/dodaniDat	2003
http://linked.open...aciTvurceVysledku	Holub, Josef Štíbr, Bohumil Bakardjiev, Mario 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	658173
http://linked.open...ai/riv/idVysledku	RIV/61388980:_____/02:50023032
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	ab initio calculations; boranes; clusters (en)
http://linked.open.../riv/klicoveSlovo	boranes ab initio calculations clusters
http://linked.open...odStatuVydavatele	DE - Spolková republika Německo
http://linked.open...ontrolniKodProRIV	[F84951CCD687]
http://linked.open...i/riv/nazevZdroje	European Journal of Inorganic Chemistry
http://linked.open...in/vavai/riv/obor	CA
http://linked.open...ichTvurcuVysledku	4 (xsd:int)
http://linked.open...cetTvurcuVysledku	7 (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	N/A
http://linked.open...iv/tvurceVysledku	Bakardjiev, Mario Holub, Josef Štíbr, Bohumil Hnyk, Drahomír Wrackmeyer, B. Milius, W. Tok, O. L.
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	1434-1948
number of pages	7 (xsd:int)

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