Computations on metallofullerenes derivatized during extraction: La@C 80-C6H3Cl2 and La@C 82-C6H3Cl2

Zdeněk Slanina; Filip Uhlík; Shyi Long Lee; Ludwik Adamowicz; Hiroki Kurihara; Hidefumi Nikawa; Xing Lu; Michio Yamada; Shigeru Nagase; Takeshi Akasaka

doi:10.1080/1536383X.2013.798724

Computations on metallofullerenes derivatized during extraction: La@C ₈₀-C₆H₃Cl₂ and La@C ₈₂-C₆H₃Cl₂

Zdeněk Slanina, Filip Uhlík, Shyi Long Lee, Ludwik Adamowicz, Hiroki Kurihara, Hidefumi Nikawa, Xing Lu, Michio Yamada, Shigeru Nagase, Takeshi Akasaka

Research output: Contribution to journal › Article › peer-review

4 Scopus citations

Abstract

Recently, an extraction of la metallofullerenes from soot using 1,2,4-trichlorobenzene has been reported for La@C₈₀ and La@C ₈₂. In both cases, the cages were derivatized by the solvent (forming La@C₈₀-C₆H₃Cl₂ and La@C ₈₂-C₆H₃Cl₂) and the following X-ray analysis disclosed rather unexpected cages: C₈₀(C_2v;3) and C₈₂(C_3v;7). In order to explain the challenging observations, a two-step computational treatment is presented. The first step deals with the high-temperature gas-phase formation of the underivatized endohedrals while the second step models the reaction with the solvent. The Gibbs free energies were evaluated for representative temperatures and the computational scheme was able to confirm high relative populations for the observed derivatized cages.

Original language	English (US)
Pages (from-to)	173-181
Number of pages	9
Journal	Fullerenes Nanotubes and Carbon Nanostructures
Volume	22
Issue number	1-3
DOIs	https://doi.org/10.1080/1536383X.2013.798724
State	Published - Jan 1 2014

Keywords

Gibbs free energy
IPR isomers
fullerene derivatizations
la metallofullerenes
nanocarbon stabilities

ASJC Scopus subject areas

Atomic and Molecular Physics, and Optics
Materials Science(all)
Physical and Theoretical Chemistry
Organic Chemistry

Access to Document

10.1080/1536383X.2013.798724

Cite this

@article{e40c82a074934e73923bdd3ccc0dcbd6,

title = "Computations on metallofullerenes derivatized during extraction: La@C 80-C6H3Cl2 and La@C 82-C6H3Cl2",

abstract = "Recently, an extraction of la metallofullerenes from soot using 1,2,4-trichlorobenzene has been reported for La@C80 and La@C 82. In both cases, the cages were derivatized by the solvent (forming La@C80-C6H3Cl2 and La@C 82-C6H3Cl2) and the following X-ray analysis disclosed rather unexpected cages: C80(C2v;3) and C82(C3v;7). In order to explain the challenging observations, a two-step computational treatment is presented. The first step deals with the high-temperature gas-phase formation of the underivatized endohedrals while the second step models the reaction with the solvent. The Gibbs free energies were evaluated for representative temperatures and the computational scheme was able to confirm high relative populations for the observed derivatized cages.",

keywords = "Gibbs free energy, IPR isomers, fullerene derivatizations, la metallofullerenes, nanocarbon stabilities",

author = "Zden{\v e}k Slanina and Filip Uhl{\'i}k and Lee, {Shyi Long} and Ludwik Adamowicz and Hiroki Kurihara and Hidefumi Nikawa and Xing Lu and Michio Yamada and Shigeru Nagase and Takeshi Akasaka",

note = "Funding Information: The reported research has been supported by the National Science Council, Taiwan-ROC; by a Grant-in-aid for Scientific Research on Innovative Areas (No. 20108001, “pi-Space”), Scientific Research (A) (No. 20245006), Nanotechnology Support Project, the Next Generation Super Computing Project (Nanoscience Project), Nanotechnology Support Project, and Scientific Research on Priority Area (Nos. 20036008, 20038007) from the Ministry of Education, Culture, Sports, Science, and Technology of Japan; and by the Ministry of Education of the Czech Republic (MSM0021620857), including the access to the MetaCentrum (LM2010005) and CERIT-SC (CZ.1.05/3.2.00/08.0144) computing facilities, and the Czech Science Foundation/GACR (P208/10/0179).",

year = "2014",

month = jan,

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doi = "10.1080/1536383X.2013.798724",

language = "English (US)",

volume = "22",

pages = "173--181",

journal = "Fullerenes Nanotubes and Carbon Nanostructures",

issn = "1536-383X",

publisher = "Taylor and Francis Ltd.",

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T1 - Computations on metallofullerenes derivatized during extraction

T2 - La@C 80-C6H3Cl2 and La@C 82-C6H3Cl2

AU - Slanina, Zdeněk

AU - Uhlík, Filip

AU - Lee, Shyi Long

AU - Adamowicz, Ludwik

AU - Kurihara, Hiroki

AU - Nikawa, Hidefumi

AU - Lu, Xing

AU - Yamada, Michio

AU - Nagase, Shigeru

AU - Akasaka, Takeshi

N1 - Funding Information: The reported research has been supported by the National Science Council, Taiwan-ROC; by a Grant-in-aid for Scientific Research on Innovative Areas (No. 20108001, “pi-Space”), Scientific Research (A) (No. 20245006), Nanotechnology Support Project, the Next Generation Super Computing Project (Nanoscience Project), Nanotechnology Support Project, and Scientific Research on Priority Area (Nos. 20036008, 20038007) from the Ministry of Education, Culture, Sports, Science, and Technology of Japan; and by the Ministry of Education of the Czech Republic (MSM0021620857), including the access to the MetaCentrum (LM2010005) and CERIT-SC (CZ.1.05/3.2.00/08.0144) computing facilities, and the Czech Science Foundation/GACR (P208/10/0179).

PY - 2014/1/1

Y1 - 2014/1/1

N2 - Recently, an extraction of la metallofullerenes from soot using 1,2,4-trichlorobenzene has been reported for La@C80 and La@C 82. In both cases, the cages were derivatized by the solvent (forming La@C80-C6H3Cl2 and La@C 82-C6H3Cl2) and the following X-ray analysis disclosed rather unexpected cages: C80(C2v;3) and C82(C3v;7). In order to explain the challenging observations, a two-step computational treatment is presented. The first step deals with the high-temperature gas-phase formation of the underivatized endohedrals while the second step models the reaction with the solvent. The Gibbs free energies were evaluated for representative temperatures and the computational scheme was able to confirm high relative populations for the observed derivatized cages.

AB - Recently, an extraction of la metallofullerenes from soot using 1,2,4-trichlorobenzene has been reported for La@C80 and La@C 82. In both cases, the cages were derivatized by the solvent (forming La@C80-C6H3Cl2 and La@C 82-C6H3Cl2) and the following X-ray analysis disclosed rather unexpected cages: C80(C2v;3) and C82(C3v;7). In order to explain the challenging observations, a two-step computational treatment is presented. The first step deals with the high-temperature gas-phase formation of the underivatized endohedrals while the second step models the reaction with the solvent. The Gibbs free energies were evaluated for representative temperatures and the computational scheme was able to confirm high relative populations for the observed derivatized cages.

KW - Gibbs free energy

KW - IPR isomers

KW - fullerene derivatizations

KW - la metallofullerenes

KW - nanocarbon stabilities

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EP - 181

JO - Fullerenes Nanotubes and Carbon Nanostructures

JF - Fullerenes Nanotubes and Carbon Nanostructures

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