About: Cationic Closo-carboranes 2. Do computed 11B and 13C NMR chemical shifts support their experimental availability?

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About: Cationic Closo-carboranes 2. Do computed 11B and 13C NMR chemical shifts support their experimental availability? Goto Sponge NotDistinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	11B and 13C NMR spectra of so-far experimentally unknown carbon-rich cationic closo-carboranes C3Bn3Hn+ (n = 5, 6, 7, 10, 12) have been calculated at the GIAO-MP2 level and subsequently analyzed to reveal the nature of bonding in these potentially weakly coordinating cations. All previous rules derived for understanding 11B NMR spectra of borane derivatives can be applied to realistically account for the corresponding shieldings. The correlated wavefunction for n = 5 and, to a lesser extent, for n = 10 seems to be decisive when trying to compute realistic shielding tensors, which is in agreement with the corresponding known dicarbaboranes. For other cluster dimensions noncorrelated wavefunctions also work well, in particular in relation to the corresponding dicarbaboranes. All these observations strongly support the fact that experimental availability of these unique clusters is possible. 11B and 13C NMR spectra of so-far experimentally unknown carbon-rich cationic closo-carboranes C3Bn3Hn+ (n = 5, 6, 7, 10, 12) have been calculated at the GIAO-MP2 level and subsequently analyzed to reveal the nature of bonding in these potentially weakly coordinating cations. All previous rules derived for understanding 11B NMR spectra of borane derivatives can be applied to realistically account for the corresponding shieldings. The correlated wavefunction for n = 5 and, to a lesser extent, for n = 10 seems to be decisive when trying to compute realistic shielding tensors, which is in agreement with the corresponding known dicarbaboranes. For other cluster dimensions noncorrelated wavefunctions also work well, in particular in relation to the corresponding dicarbaboranes. All these observations strongly support the fact that experimental availability of these unique clusters is possible. (en)
Title	Cationic Closo-carboranes 2. Do computed 11B and 13C NMR chemical shifts support their experimental availability? Cationic Closo-carboranes 2. Do computed 11B and 13C NMR chemical shifts support their experimental availability? (en)
skos:prefLabel	Cationic Closo-carboranes 2. Do computed 11B and 13C NMR chemical shifts support their experimental availability? Cationic Closo-carboranes 2. Do computed 11B and 13C NMR chemical shifts support their experimental availability? (en)
skos:notation	RIV/61388980:_____/13:00391966!RIV14-GA0-61388980
http://linked.open...avai/riv/aktivita	I P
http://linked.open...avai/riv/aktivity	I, P(GAP208/10/2269)
http://linked.open...iv/cisloPeriodika	8
http://linked.open...vai/riv/dodaniDat	2014
http://linked.open...aciTvurceVysledku	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	64421
http://linked.open...ai/riv/idVysledku	RIV/61388980:_____/13:00391966
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	boron clusters; weakly-coordinating cations; 11B NMR; dynamic electron correlation (en)
http://linked.open.../riv/klicoveSlovo	11B NMR boron clusters dynamic electron correlation weakly-coordinating cations
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[BC285D03EBAC]
http://linked.open...i/riv/nazevZdroje	Journal of Computational Chemistry
http://linked.open...in/vavai/riv/obor	CA
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	2 (xsd:int)
http://linked.open...vavai/riv/projekt	Vývoj a strukturní charateristika možných prekursorů borových nanotrubic na bázi spojených ikosahedronů. Sdílené ikosahedrony kovem.
http://linked.open...UplatneniVysledku	2013
http://linked.open...v/svazekPeriodika	34
http://linked.open...iv/tvurceVysledku	Hnyk, Drahomír Jayasree, E. G.
http://linked.open...ain/vavai/riv/wos	000315302900005
issn	0192-8651
number of pages	6 (xsd:int)
http://bibframe.org/vocab/doi	10.1002/jcc.23176

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