About: Expanding the structural chemistry of the weakly coordinating closo-carborane CB11H12 (-): its monoiodo derivatives with and without C (5v) symmetry

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About: Expanding the structural chemistry of the weakly coordinating closo-carborane CB11H12 (-): its monoiodo derivatives with and without C (5v) symmetry Goto Sponge NotDistinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Two iodo derivatives of closo-CB11H12 (-), i.e., 12-I-1-CB11H11 (-) (C (5v) symmetry) and 7-I-1-CB11H11 (-) (C (s) symmetry), were prepared (the latter for the first time) and the influence of differently positioned iodine substituents on the geometry of the CB11 icosahedral core was structurally examined both by X-ray diffraction and quantum-chemical computation at the MP2 level. Observed and computed molecular geometries are in overall agreement. Supramolecular architectures of these two anionic substituted monocarboranes are shown. According to DFT computations at the ZORA-SO/BP86 level, the B-11 chemical shifts of the boron atoms to which iodine substituents are bonded are dominated by spin-orbit coupling. Different positions of iodine atoms in these two isomers may result in different acidities of the (C)-H atoms in the icosahedral bodies, as suggested by visually analyzing the corresponding lowest unoccupied molecular orbitals. Two iodo derivatives of closo-CB11H12 (-), i.e., 12-I-1-CB11H11 (-) (C (5v) symmetry) and 7-I-1-CB11H11 (-) (C (s) symmetry), were prepared (the latter for the first time) and the influence of differently positioned iodine substituents on the geometry of the CB11 icosahedral core was structurally examined both by X-ray diffraction and quantum-chemical computation at the MP2 level. Observed and computed molecular geometries are in overall agreement. Supramolecular architectures of these two anionic substituted monocarboranes are shown. According to DFT computations at the ZORA-SO/BP86 level, the B-11 chemical shifts of the boron atoms to which iodine substituents are bonded are dominated by spin-orbit coupling. Different positions of iodine atoms in these two isomers may result in different acidities of the (C)-H atoms in the icosahedral bodies, as suggested by visually analyzing the corresponding lowest unoccupied molecular orbitals. (en)
Title	Expanding the structural chemistry of the weakly coordinating closo-carborane CB11H12 (-): its monoiodo derivatives with and without C (5v) symmetry Expanding the structural chemistry of the weakly coordinating closo-carborane CB11H12 (-): its monoiodo derivatives with and without C (5v) symmetry (en)
skos:prefLabel	Expanding the structural chemistry of the weakly coordinating closo-carborane CB11H12 (-): its monoiodo derivatives with and without C (5v) symmetry Expanding the structural chemistry of the weakly coordinating closo-carborane CB11H12 (-): its monoiodo derivatives with and without C (5v) symmetry (en)
skos:notation	RIV/61388980:_____/13:00397185!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	3
http://linked.open...vai/riv/dodaniDat	2014
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	73950
http://linked.open...ai/riv/idVysledku	RIV/61388980:_____/13:00397185
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Weakly-coordinating anions; X-Ray diffraction; B-11 Chemical shifts; Spin-orbit coupling; Acidity (en)
http://linked.open.../riv/klicoveSlovo	Acidity B-11 Chemical shifts Weakly-coordinating anions Spin-orbit coupling X-Ray diffraction
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[D9B5FD7C7223]
http://linked.open...i/riv/nazevZdroje	Structural Chemistry
http://linked.open...in/vavai/riv/obor	CA
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	5 (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	24
http://linked.open...iv/tvurceVysledku	Holub, Josef Padělková, Z. Růžička, A. Hnyk, Drahomír Bühl, M.
http://linked.open...ain/vavai/riv/wos	000319019200023
issn	1040-0400
number of pages	6 (xsd:int)
http://bibframe.org/vocab/doi	10.1007/s11224-013-0246-9

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