About: Towards Relative Populations of Non-Isomeric Metallofullerenes: La@C-76(T-d) vs. La-2@C-76(C-S, 17490)     Goto   Sponge   NotDistinct   Permalink

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  • 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)
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)
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)
skos:notation
  • RIV/00216208:11310/14:10209959!RIV15-MSM-11310___
http://linked.open...avai/riv/aktivita
http://linked.open...avai/riv/aktivity
  • I, P(GAP208/10/0179), Z(MSM0021620857)
http://linked.open...iv/cisloPeriodika
  • 1-3
http://linked.open...vai/riv/dodaniDat
http://linked.open...aciTvurceVysledku
http://linked.open.../riv/druhVysledku
http://linked.open...iv/duvernostUdaju
http://linked.open...titaPredkladatele
http://linked.open...dnocenehoVysledku
  • 50843
http://linked.open...ai/riv/idVysledku
  • RIV/00216208:11310/14:10209959
http://linked.open...riv/jazykVysledku
http://linked.open.../riv/klicovaSlova
  • encapsulate motions; non-IPR cages; IPR; relative populations; La endohedrals; metallofullerenes (en)
http://linked.open.../riv/klicoveSlovo
http://linked.open...odStatuVydavatele
  • US - Spojené státy americké
http://linked.open...ontrolniKodProRIV
  • [45D5FE60780A]
http://linked.open...i/riv/nazevZdroje
  • Fullerenes Nanotubes and Carbon Nanostructures
http://linked.open...in/vavai/riv/obor
http://linked.open...ichTvurcuVysledku
http://linked.open...cetTvurcuVysledku
http://linked.open...vavai/riv/projekt
http://linked.open...UplatneniVysledku
http://linked.open...v/svazekPeriodika
  • 22
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
http://linked.open...ain/vavai/riv/wos
  • 000329813200030
http://linked.open...n/vavai/riv/zamer
issn
  • 1536-383X
number of pages
http://bibframe.org/vocab/doi
  • 10.1080/1536383X.2013.863764
http://localhost/t...ganizacniJednotka
  • 11310
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