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Statements

Subject Item
n2:RIV%2F00216208%3A11310%2F14%3A10209959%21RIV15-MSM-11310___
rdf:type
skos:Concept n20:Vysledek
dcterms:description
Recently, a new member of the lanthanum-containing metallofullerene family has been isolated and its structure determined from X-ray crystallographic analysis, namely La-2@C-76(C-s, 17490), even with two pairs of connected pentagons, hence violating the isolated-pentagon rule (IPR). In order to explain the interesting observation, a computational treatment is suggested for evaluations of the relative populations of nonisomeric metallofullerenes. As a comparative reference structure, the most stable La@C-76 isomer is selected - the IPR-C-76(T-d)-cage based endohedral La@C-76(T-d). In the relevant temperature region, the La-2@C-76(Cs, 17490) species should be considerably more populated compared to La@C-76(T-d). The new computational stability treatment is applicable to a wider spectrum of nonisomeric metallofullerenes. Recently, a new member of the lanthanum-containing metallofullerene family has been isolated and its structure determined from X-ray crystallographic analysis, namely La-2@C-76(C-s, 17490), even with two pairs of connected pentagons, hence violating the isolated-pentagon rule (IPR). In order to explain the interesting observation, a computational treatment is suggested for evaluations of the relative populations of nonisomeric metallofullerenes. As a comparative reference structure, the most stable La@C-76 isomer is selected - the IPR-C-76(T-d)-cage based endohedral La@C-76(T-d). In the relevant temperature region, the La-2@C-76(Cs, 17490) species should be considerably more populated compared to La@C-76(T-d). The new computational stability treatment is applicable to a wider spectrum of nonisomeric metallofullerenes.
dcterms:title
Towards Relative Populations of Non-Isomeric Metallofullerenes: La@C-76(T-d) vs. La-2@C-76(C-S, 17490) Towards Relative Populations of Non-Isomeric Metallofullerenes: La@C-76(T-d) vs. La-2@C-76(C-S, 17490)
skos:prefLabel
Towards Relative Populations of Non-Isomeric Metallofullerenes: La@C-76(T-d) vs. La-2@C-76(C-S, 17490) Towards Relative Populations of Non-Isomeric Metallofullerenes: La@C-76(T-d) vs. La-2@C-76(C-S, 17490)
skos:notation
RIV/00216208:11310/14:10209959!RIV15-MSM-11310___
n3:aktivita
n13:P n13:I n13:Z
n3:aktivity
I, P(GAP208/10/0179), Z(MSM0021620857)
n3:cisloPeriodika
1-3
n3:dodaniDat
n11:2015
n3:domaciTvurceVysledku
n18:3305406
n3:druhVysledku
n8:J
n3:duvernostUdaju
n17:S
n3:entitaPredkladatele
n10:predkladatel
n3:idSjednocenehoVysledku
50843
n3:idVysledku
RIV/00216208:11310/14:10209959
n3:jazykVysledku
n6:eng
n3:klicovaSlova
encapsulate motions; non-IPR cages; IPR; relative populations; La endohedrals; metallofullerenes
n3:klicoveSlovo
n4:IPR n4:La%20endohedrals n4:metallofullerenes n4:relative%20populations n4:encapsulate%20motions n4:non-IPR%20cages
n3:kodStatuVydavatele
US - Spojené státy americké
n3:kontrolniKodProRIV
[45D5FE60780A]
n3:nazevZdroje
Fullerenes Nanotubes and Carbon Nanostructures
n3:obor
n9:CF
n3:pocetDomacichTvurcuVysledku
1
n3:pocetTvurcuVysledku
11
n3:projekt
n14:GAP208%2F10%2F0179
n3:rokUplatneniVysledku
n11:2014
n3:svazekPeriodika
22
n3:tvurceVysledku
Suzuki, Mitsuaki Lu, Xing Uhlík, Filip Adamowicz, Ludwik Akasaka, Takeshi Lee, Shyi-Long Nagase, Shigeru Haranaka, Masayuki Wang, Bo-Cheng Feng, Lai Slanina, Zdenek
n3:wos
000329813200030
n3:zamer
n16:MSM0021620857
s:issn
1536-383X
s:numberOfPages
8
n12:doi
10.1080/1536383X.2013.863764
n19:organizacniJednotka
11310