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Statements

Subject Item
n2:RIV%2F61388980%3A_____%2F10%3A00352235%21RIV11-MSM-61388980
rdf:type
n7:Vysledek skos:Concept
dcterms:description
The CCSD(T)/(CBS) interaction energy for the diborane...benzene complex in a stacking geometry exhibiting a B2H...pi hydrogen bond was calculated to be -4.0 kcal.mol-1. The DFTSAPT/ CBS approach, which reproduce the CCSD(T)/CBS data asserted that the stabilizing component was dispersion, followed by electrostatics. Furthermore, the CB11H12 -...benzene complex exhibited two minima: the first stacked above the plane of the benzene ring with a C-H...pi hydrogen bond and the second planar, in which the carborane cage bound to benzene via five B-H...H-C dihydrogen bonds. The DFT-SAPT/CBS calculations revealed that binding motifs were stabilized by dispersion followed by electrostatic terms, with the planar complex being 1.4 kcal.mol-1 more stable than the stacked one. The dianionic B12H12 2- interacted with benzene only in the planar geometry, similarly as smaller anions do. The stabilization energy was composed of dispersion and slightly smaller electrostatic and induction terms. The CCSD(T)/(CBS) interaction energy for the diborane...benzene complex in a stacking geometry exhibiting a B2H...pi hydrogen bond was calculated to be -4.0 kcal.mol-1. The DFTSAPT/ CBS approach, which reproduce the CCSD(T)/CBS data asserted that the stabilizing component was dispersion, followed by electrostatics. Furthermore, the CB11H12 -...benzene complex exhibited two minima: the first stacked above the plane of the benzene ring with a C-H...pi hydrogen bond and the second planar, in which the carborane cage bound to benzene via five B-H...H-C dihydrogen bonds. The DFT-SAPT/CBS calculations revealed that binding motifs were stabilized by dispersion followed by electrostatic terms, with the planar complex being 1.4 kcal.mol-1 more stable than the stacked one. The dianionic B12H12 2- interacted with benzene only in the planar geometry, similarly as smaller anions do. The stabilization energy was composed of dispersion and slightly smaller electrostatic and induction terms.
dcterms:title
Interactions of Boranes and Carboranes with Aromatic Systems: CCSD(T) Complete Basis Set Calculations and DFT-SAPT Analysis of Energy Components Interactions of Boranes and Carboranes with Aromatic Systems: CCSD(T) Complete Basis Set Calculations and DFT-SAPT Analysis of Energy Components
skos:prefLabel
Interactions of Boranes and Carboranes with Aromatic Systems: CCSD(T) Complete Basis Set Calculations and DFT-SAPT Analysis of Energy Components Interactions of Boranes and Carboranes with Aromatic Systems: CCSD(T) Complete Basis Set Calculations and DFT-SAPT Analysis of Energy Components
skos:notation
RIV/61388980:_____/10:00352235!RIV11-MSM-61388980
n3:aktivita
n12:Z n12:P
n3:aktivity
P(1M0508), P(IAAX00320901), P(LC512), Z(AV0Z40320502), Z(AV0Z40550506)
n3:cisloPeriodika
42
n3:dodaniDat
n17:2011
n3:domaciTvurceVysledku
n16:2495074
n3:druhVysledku
n14:J
n3:duvernostUdaju
n5:S
n3:entitaPredkladatele
n18:predkladatel
n3:idSjednocenehoVysledku
264408
n3:idVysledku
RIV/61388980:_____/10:00352235
n3:jazykVysledku
n15:eng
n3:klicovaSlova
noncovalent complex; carborane cage; dispersion
n3:klicoveSlovo
n13:noncovalent%20complex n13:dispersion n13:carborane%20cage
n3:kodStatuVydavatele
US - Spojené státy americké
n3:kontrolniKodProRIV
[B66D4FC34C25]
n3:nazevZdroje
Journal of Physical Chemistry A
n3:obor
n10:CF
n3:pocetDomacichTvurcuVysledku
1
n3:pocetTvurcuVysledku
5
n3:projekt
n9:LC512 n9:IAAX00320901 n9:1M0508
n3:rokUplatneniVysledku
n17:2010
n3:svazekPeriodika
114
n3:tvurceVysledku
Sedlák, Robert Lepšík, Martin Hnyk, Drahomír Hobza, Pavel Fanfrlík, Jindřich
n3:wos
000283106200037
n3:zamer
n6:AV0Z40550506 n6:AV0Z40320502
s:issn
1089-5639
s:numberOfPages
8