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Statements

Subject Item
n2:RIV%2F61388980%3A_____%2F13%3A00397185%21RIV14-GA0-61388980
rdf:type
skos:Concept n9:Vysledek
dcterms: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.
dcterms: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
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
skos:notation
RIV/61388980:_____/13:00397185!RIV14-GA0-61388980
n9:predkladatel
n10:ico%3A61388980
n3:aktivita
n17:I n17:P
n3:aktivity
I, P(GAP208/10/2269)
n3:cisloPeriodika
3
n3:dodaniDat
n5:2014
n3:domaciTvurceVysledku
n4:2495074 n4:1509640
n3:druhVysledku
n7:J
n3:duvernostUdaju
n8:S
n3:entitaPredkladatele
n15:predkladatel
n3:idSjednocenehoVysledku
73950
n3:idVysledku
RIV/61388980:_____/13:00397185
n3:jazykVysledku
n16:eng
n3:klicovaSlova
Weakly-coordinating anions; X-Ray diffraction; B-11 Chemical shifts; Spin-orbit coupling; Acidity
n3:klicoveSlovo
n12:Acidity n12:Spin-orbit%20coupling n12:B-11%20Chemical%20shifts n12:Weakly-coordinating%20anions n12:X-Ray%20diffraction
n3:kodStatuVydavatele
US - Spojené státy americké
n3:kontrolniKodProRIV
[D9B5FD7C7223]
n3:nazevZdroje
Structural Chemistry
n3:obor
n19:CA
n3:pocetDomacichTvurcuVysledku
2
n3:pocetTvurcuVysledku
5
n3:projekt
n18:GAP208%2F10%2F2269
n3:rokUplatneniVysledku
n5:2013
n3:svazekPeriodika
24
n3:tvurceVysledku
Bühl, M. Hnyk, Drahomír Padělková, Z. Holub, Josef Růžička, A.
n3:wos
000319019200023
s:issn
1040-0400
s:numberOfPages
6
n13:doi
10.1007/s11224-013-0246-9