Synthesis and Structure of LaSc2N@Cs(hept)-C80 with One Heptagon and Thirteen Pentagons.

Yang Zhang; Kamran B. Ghiassi; Qingming Deng; Nataliya A. Samoylova; Marilyn M. Olmstead; Alan L. Balch; Alexey A. Popov

doi:10.1002/anie.201409094

Synthesis and Structure of LaSc₂N@C_s(hept)-C₈₀ with One Heptagon and Thirteen Pentagons.

Yang Zhang, Kamran B. Ghiassi, Qingming Deng, Nataliya A. Samoylova, Marilyn M. Olmstead, Alan L. Balch, Alexey A. Popov

Research output: Contribution to journal › Journal article › Research › peer-review

Abstract

The synthesis and single-crystal X-ray structural characterization of the first endohedral metallofullerene to contain a heptagon in the carbon cage are reported. The carbon framework surrounding the planar LaSc₂N unit in LaSc₂N@C_s(hept)-C₈₀ consists of one heptagon, 13 pentagons, and 28 hexagons. This cage is related to the most abundant I_h-C₈₀ isomer by one Stone-Wales-like, heptagon/pentagon to hexagon/hexagon realignment. DFT computations predict that LaSc₂N@C_s(hept)-C₈₀ is more stable than LaSc₂N@D_5h-C₈₀, and suggests that the low yield of the heptagon-containing endohedral fullerene may be caused by kinetic factors.

Original language	English
Journal	Angewandte chemie-international edition
Volume	54
Issue number	2
Pages (from-to)	505-509
Number of pages	5
ISSN	1433-7851
DOIs	https://doi.org/10.1002/anie.201409094
Publication status	Published - 2015
Externally published	Yes

Keywords

Cage Compounds
Density Functional Calculations
Fullerenes
Scandium
X-ray Diffraction

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title = "Synthesis and Structure of LaSc2N@Cs(hept)-C80 with One Heptagon and Thirteen Pentagons.",

abstract = "The synthesis and single-crystal X-ray structural characterization of the first endohedral metallofullerene to contain a heptagon in the carbon cage are reported. The carbon framework surrounding the planar LaSc2N unit in LaSc2N@Cs(hept)-C80 consists of one heptagon, 13 pentagons, and 28 hexagons. This cage is related to the most abundant Ih-C80 isomer by one Stone-Wales-like, heptagon/pentagon to hexagon/hexagon realignment. DFT computations predict that LaSc2N@Cs(hept)-C80 is more stable than LaSc2N@D5h-C80, and suggests that the low yield of the heptagon-containing endohedral fullerene may be caused by kinetic factors.",

keywords = "Cage Compounds, Density Functional Calculations, Fullerenes, Scandium, X-ray Diffraction",

author = "Yang Zhang and Ghiassi, {Kamran B.} and Qingming Deng and Samoylova, {Nataliya A.} and Olmstead, {Marilyn M.} and Balch, {Alan L.} and Popov, {Alexey A.}",

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AU - Zhang, Yang

AU - Ghiassi, Kamran B.

AU - Deng, Qingming

AU - Samoylova, Nataliya A.

AU - Olmstead, Marilyn M.

AU - Balch, Alan L.

AU - Popov, Alexey A.

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N2 - The synthesis and single-crystal X-ray structural characterization of the first endohedral metallofullerene to contain a heptagon in the carbon cage are reported. The carbon framework surrounding the planar LaSc2N unit in LaSc2N@Cs(hept)-C80 consists of one heptagon, 13 pentagons, and 28 hexagons. This cage is related to the most abundant Ih-C80 isomer by one Stone-Wales-like, heptagon/pentagon to hexagon/hexagon realignment. DFT computations predict that LaSc2N@Cs(hept)-C80 is more stable than LaSc2N@D5h-C80, and suggests that the low yield of the heptagon-containing endohedral fullerene may be caused by kinetic factors.

AB - The synthesis and single-crystal X-ray structural characterization of the first endohedral metallofullerene to contain a heptagon in the carbon cage are reported. The carbon framework surrounding the planar LaSc2N unit in LaSc2N@Cs(hept)-C80 consists of one heptagon, 13 pentagons, and 28 hexagons. This cage is related to the most abundant Ih-C80 isomer by one Stone-Wales-like, heptagon/pentagon to hexagon/hexagon realignment. DFT computations predict that LaSc2N@Cs(hept)-C80 is more stable than LaSc2N@D5h-C80, and suggests that the low yield of the heptagon-containing endohedral fullerene may be caused by kinetic factors.

KW - Cage Compounds

KW - Density Functional Calculations

KW - Fullerenes

KW - Scandium

KW - X-ray Diffraction

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