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Statements

Subject Item
n2:RIV%2F61388980%3A_____%2F10%3A00354501%21RIV11-GA0-61388980
rdf:type
skos:Concept n15:Vysledek
dcterms:description
A new synthesis of the fused macropolyhedral boron cluster B20H16 is described and its molecular structure in solution discussed, based on multi-nuclear NMR spectra, including COSY measurements, in relation to its previously elucidated solid-state structure. To verify the conclusions from the NMR study, experimentally determined chemical shifts are compared with calculated values at the GIAO-B3LYP level with a TZP basis set by Huzinaga. There is a very good agreement between the experimental and computed delta(B-11) values, suggesting that the MP2/6-31G* internal coordinates are a reasonable representation of the molecular geometry of this twenty-vertex cluster in solution that is essentially the same as its solid-state structure. A computational analysis of the FMO orbitals of B20H16, in particular of the LUMO, reveals that the four naked boron atoms, common for two shared icosahedral subclusters, are the reactive sites of this D-2d-symmetrical molecule. A new synthesis of the fused macropolyhedral boron cluster B20H16 is described and its molecular structure in solution discussed, based on multi-nuclear NMR spectra, including COSY measurements, in relation to its previously elucidated solid-state structure. To verify the conclusions from the NMR study, experimentally determined chemical shifts are compared with calculated values at the GIAO-B3LYP level with a TZP basis set by Huzinaga. There is a very good agreement between the experimental and computed delta(B-11) values, suggesting that the MP2/6-31G* internal coordinates are a reasonable representation of the molecular geometry of this twenty-vertex cluster in solution that is essentially the same as its solid-state structure. A computational analysis of the FMO orbitals of B20H16, in particular of the LUMO, reveals that the four naked boron atoms, common for two shared icosahedral subclusters, are the reactive sites of this D-2d-symmetrical molecule.
dcterms:title
Revisiting B20H16 by means of a joint computational/experimental NMR approach Revisiting B20H16 by means of a joint computational/experimental NMR approach
skos:prefLabel
Revisiting B20H16 by means of a joint computational/experimental NMR approach Revisiting B20H16 by means of a joint computational/experimental NMR approach
skos:notation
RIV/61388980:_____/10:00354501!RIV11-GA0-61388980
n3:aktivita
n13:Z n13:P
n3:aktivity
P(GAP208/10/2269), Z(AV0Z40320502)
n3:cisloPeriodika
11
n3:dodaniDat
n5:2011
n3:domaciTvurceVysledku
n4:2495074 Londesborough, Michael Geoffrey Stephen n4:1797271 n4:1509640
n3:druhVysledku
n16:J
n3:duvernostUdaju
n14:S
n3:entitaPredkladatele
n10:predkladatel
n3:idSjednocenehoVysledku
285165
n3:idVysledku
RIV/61388980:_____/10:00354501
n3:jazykVysledku
n18:eng
n3:klicovaSlova
boron; Ab initio calculations; NMR spectroscopy; clusters
n3:klicoveSlovo
n7:NMR%20spectroscopy n7:clusters n7:boron n7:Ab%20initio%20calculations
n3:kodStatuVydavatele
CZ - Česká republika
n3:kontrolniKodProRIV
[E82D3B637B96]
n3:nazevZdroje
Collection of Czechoslovak Chemical Communications
n3:obor
n17:CA
n3:pocetDomacichTvurcuVysledku
4
n3:pocetTvurcuVysledku
5
n3:projekt
n8:GAP208%2F10%2F2269
n3:rokUplatneniVysledku
n5:2010
n3:svazekPeriodika
75
n3:tvurceVysledku
Londesborough, Michael Geoffrey Stephen Hnyk, Drahomír Holub, Josef Jelínek, T. Macháček, Jan
n3:wos
000284230500004
n3:zamer
n12:AV0Z40320502
s:issn
0010-0765
s:numberOfPages
9