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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. (en)
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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) (en)
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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) (en)
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skos:notation
| - RIV/00216208:11310/14:10209959!RIV15-MSM-11310___
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http://linked.open...avai/riv/aktivita
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http://linked.open...avai/riv/aktivity
| - I, P(GAP208/10/0179), Z(MSM0021620857)
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http://linked.open...iv/cisloPeriodika
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http://linked.open...vai/riv/dodaniDat
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http://linked.open...aciTvurceVysledku
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http://linked.open.../riv/druhVysledku
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http://linked.open...iv/duvernostUdaju
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http://linked.open...titaPredkladatele
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http://linked.open...dnocenehoVysledku
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http://linked.open...ai/riv/idVysledku
| - RIV/00216208:11310/14:10209959
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http://linked.open...riv/jazykVysledku
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http://linked.open.../riv/klicovaSlova
| - encapsulate motions; non-IPR cages; IPR; relative populations; La endohedrals; metallofullerenes (en)
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http://linked.open.../riv/klicoveSlovo
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http://linked.open...odStatuVydavatele
| - US - Spojené státy americké
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http://linked.open...ontrolniKodProRIV
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http://linked.open...i/riv/nazevZdroje
| - Fullerenes Nanotubes and Carbon Nanostructures
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http://linked.open...in/vavai/riv/obor
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http://linked.open...ichTvurcuVysledku
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http://linked.open...cetTvurcuVysledku
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http://linked.open...vavai/riv/projekt
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http://linked.open...UplatneniVysledku
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http://linked.open...v/svazekPeriodika
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http://linked.open...iv/tvurceVysledku
| - Akasaka, Takeshi
- Adamowicz, Ludwik
- Lee, Shyi-Long
- Nagase, Shigeru
- Uhlík, Filip
- Slanina, Zdenek
- Lu, Xing
- Suzuki, Mitsuaki
- Feng, Lai
- Haranaka, Masayuki
- Wang, Bo-Cheng
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http://linked.open...ain/vavai/riv/wos
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http://linked.open...n/vavai/riv/zamer
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issn
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number of pages
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http://bibframe.org/vocab/doi
| - 10.1080/1536383X.2013.863764
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http://localhost/t...ganizacniJednotka
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