. "8"^^ . . . . "Towards Relative Populations of Non-Isomeric Metallofullerenes: La@C-76(T-d) vs. La-2@C-76(C-S, 17490)"@en . "[45D5FE60780A]" . . . . . . "10.1080/1536383X.2013.863764" . "Fullerenes Nanotubes and Carbon Nanostructures" . "Suzuki, Mitsuaki" . "1-3" . . . "Lu, Xing" . . "11"^^ . "Uhl\u00EDk, Filip" . "Towards Relative Populations of Non-Isomeric Metallofullerenes: La@C-76(T-d) vs. La-2@C-76(C-S, 17490)"@en . . . "Adamowicz, Ludwik" . . "I, P(GAP208/10/0179), Z(MSM0021620857)" . . "000329813200030" . "22" . "50843" . "Akasaka, Takeshi" . "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)" . "Lee, Shyi-Long" . "US - Spojen\u00E9 st\u00E1ty americk\u00E9" . . . "1536-383X" . "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 . "Nagase, Shigeru" . "1"^^ . "RIV/00216208:11310/14:10209959!RIV15-MSM-11310___" . "Haranaka, Masayuki" . . "Wang, Bo-Cheng" . "Feng, Lai" . . "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." . "encapsulate motions; non-IPR cages; IPR; relative populations; La endohedrals; metallofullerenes"@en . "Slanina, Zdenek" . "11310" . . "RIV/00216208:11310/14:10209959" .