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Alan L Balch - One of the best experts on this subject based on the ideXlab platform.
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isolation and crystallographic characterization of two nonisolated Pentagon endohedral fullerenes ho3n c2 22010 c78 and tb3n c2 22010 c78
Chemistry: A European Journal, 2019Co-Authors: Steven Stevenson, Marilyn M Olmstead, Xian B Powers, Amanda J Rothgeb, Katelyn R Tepper, James C Duchamp, Harry C Dorn, Mrittika Roy, Alan L BalchAbstract:Purified samples of Ho3 N@C2 (22010)-C78 and Tb3 N@C2 (22010)-C78 have been isolated by two distinct processes from the rich array of fullerenes and endohedral fullerenes present in carbon soot from graphite rods doped with Ho2 O3 or Tb4 O7 . Crystallographic analysis of the endohedral fullerenes as cocrystals with Ni(OEP) (in which OEP is the dianion of octaethylporphyrin) shows that both molecules contain the chiral C2 (22010)-C78 cage. This cage does not obey the isolated Pentagon rule (IPR) but has two sites where two Pentagons share a common C-C bond. These pentalene units bind two of the metal ions, whereas the third metal resides near a hexagon of the cage. Inside the cages, the Ho3 N or Tb3 N unit is planar. Ho3 N@C2 (22010)-C78 and Tb3 N@C2 (22010)-C78 use the same cage previously found for Gd3 N@C2 (22010)-C78 rather than the IPR-obeying cage found in Sc3 N@D3h -C78 .
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zigzag sc2c2 carbide cluster inside a 88 fullerene cage with one heptagon sc2c2 cs hept c88 a kinetically trapped fullerene formed by c2 insertion
Journal of the American Chemical Society, 2016Co-Authors: Chiahsiang Chen, Marilyn M Olmstead, Alan L Balch, Antonio Rodriguezfortea, Josep M Poblet, Laura Abella, Maira R Ceron, Miguel A Guerreroayala, Xian B Powers, Luis EchegoyenAbstract:A non-isolated Pentagon rule metallic carbide clusterfullerene containing a heptagonal ring, Sc2C2@Cs(hept)-C88, was isolated from the raw soot obtained by electric arc vaporization of graphite rods packed with Sc2O3 and graphite powder under a helium atmosphere. The Sc2C2@Cs(hept)-C88 was purified by multistage high-performance liquid chromatography (HPLC), cocrystallized with Ni–(octaethylporphyrin), and characterized by single-crystal X-ray diffraction. The diffraction data revealed a zigzag Sc2C2 unit inside an unprecedented Cs(hept)-C88 carbon cage containing 13 Pentagons, 32 hexagons, and 1 heptagon. Calculations suggest that the observed nonclassical fullerene could be a kinetically trapped species derived from the recently reported Sc2C2@C2v(9)-C86 via a direct C2 insertion.
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Zigzag Sc2C2 Carbide Cluster inside a [88]Fullerene Cage with One Heptagon, Sc2C2@Cs(hept)‑C88: A Kinetically Trapped Fullerene Formed by C2 Insertion?
2016Co-Authors: Chiahsiang Chen, Marilyn M Olmstead, Alan L Balch, Josep M Poblet, Laura Abella, Xian B Powers, Maira R. Cerón, Miguel A. Guerrero-ayala, Antonio Rodríguez-fortea, Luis EchegoyenAbstract:A non-isolated Pentagon rule metallic carbide clusterfullerene containing a heptagonal ring, Sc2C2@Cs(hept)-C88, was isolated from the raw soot obtained by electric arc vaporization of graphite rods packed with Sc2O3 and graphite powder under a helium atmosphere. The Sc2C2@Cs(hept)-C88 was purified by multistage high-performance liquid chromatography (HPLC), cocrystallized with Ni–(octaethylporphyrin), and characterized by single-crystal X-ray diffraction. The diffraction data revealed a zigzag Sc2C2 unit inside an unprecedented Cs(hept)-C88 carbon cage containing 13 Pentagons, 32 hexagons, and 1 heptagon. Calculations suggest that the observed nonclassical fullerene could be a kinetically trapped species derived from the recently reported Sc2C2@C2v(9)-C86 via a direct C2 insertion
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Synthesis and structure of LaSc2N@C(s)(hept)-C80 with one heptagon and thirteen Pentagons.
Angewandte Chemie (International ed. in English), 2014Co-Authors: Yang Zhang, Kamran B Ghiassi, Qingming Deng, Nataliya A Samoylova, Marilyn M Olmstead, Alan L Balch, Alexey A PopovAbstract: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 Ih-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@D5h-C80, and suggests that the low yield of the heptagon-containing endohedral fullerene may be caused by kinetic factors.
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Synthesis and Structure of LaSc2N@Cs(hept)‐C80 with One Heptagon and Thirteen Pentagons
Angewandte Chemie, 2014Co-Authors: Yang Zhang, Kamran B Ghiassi, Qingming Deng, Nataliya A Samoylova, Marilyn M Olmstead, Alan L Balch, Alexey A PopovAbstract: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. According to the IUPAC definition, fullerenes are "Com- pounds composed solely of an even number of carbon atoms, which form a cage-like fused-ring polycyclic system with twelve five-membered rings and the rest six-membered rings", although the broadened definition also includes any closed cage structures consisting of three-coordinate carbon atoms. (1) The number of Pentagons in this definition follows from Eulers theorem as applied to a polyhedron comprising only Pentagons and hexagons. Furthermore, it was found that adjacent Pentagons are strongly destabilizing, and hence the isolated Pentagon rule (IPR) was formulated. (2) The IPR requires that each Pentagon be surrounded by five hexagons and is rooted in the anti-aromaticity of the pentalene fragment and its high curvature, thus leading to the significant strain in an sp 2 -based carbon system.
Su-yuan Xie - One of the best experts on this subject based on the ideXlab platform.
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An Unconventional Hydrofullerene C66H4 with Symmetric Heptagons Retrieved in Low-Pressure Combustion.
Journal of the American Chemical Society, 2019Co-Authors: Han-rui Tian, M. D. Chen, Wang Kai, Zuo-chang Chen, Fu Chaoyong, Qianyan Zhang, Shun-liu Deng, Yang-rong Yao, Su-yuan XieAbstract:The combustion has long been applied for industrial synthesis of carbon materials such as fullerenes as well as carbon particles (known as carbon black), but the components and structures of the carbon soot are far from being clarified. Herein, we retrieve an unprecedented hydrofullerene C66H4 from a soot of a low-pressure combustion of benzene-acetylene-oxygen. Unambiguously characterized by single-crystal X-ray diffraction, the C66H4 renders a nonclassical geometry incorporating two heptagons and two pairs of fused Pentagons in a C2 v symmetry. The common vertexes of the fused Pentagons are bonded with four hydrogen atoms to convert the hydrogen-linking carbon atoms from sp2 to sp3 hybridization, which together with the adjacent heptagons essentially releases the sp2-bond strains on the abutting-Pentagon sites of the diheptagonal fused Pentagon C66 (dihept-C66). DFT computations suggest the possibility for an in situ hydrogenation process leading to stabilization of the dihept-C66. In addition, the experiments have been carried out to study heptagon-dependent properties of dihept-C66H4, indicating the key responsibility of the heptagon for changing hydrocarbon activity and electronic properties. The present work with the unprecedented double-heptagon-containing hydrofullerene successfully isolated and identified as one of the low-pressure combustion products shows that the heptagon is a new building block for constructing fullerene products in addition to Pentagons and hexagons in low-pressure combustion systems.
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An Unconventional Hydrofullerene C66H4 with Symmetric Heptagons Retrieved in Low-Pressure Combustion
2019Co-Authors: Han-rui Tian, Zuo-chang Chen, Qianyan Zhang, Shun-liu Deng, Yang-rong Yao, Miao-miao Chen, Kai Wang, Su-yuan XieAbstract:The combustion has long been applied for industrial synthesis of carbon materials such as fullerenes as well as carbon particles (known as carbon black), but the components and structures of the carbon soot are far from being clarified. Herein, we retrieve an unprecedented hydrofullerene C66H4 from a soot of a low-pressure combustion of benzene–acetylene–oxygen. Unambiguously characterized by single-crystal X-ray diffraction, the C66H4 renders a nonclassical geometry incorporating two heptagons and two pairs of fused Pentagons in a C2v symmetry. The common vertexes of the fused Pentagons are bonded with four hydrogen atoms to convert the hydrogen-linking carbon atoms from sp2 to sp3 hybridization, which together with the adjacent heptagons essentially releases the sp2-bond strains on the abutting-Pentagon sites of the diheptagonal fused Pentagon C66 (dihept-C66). DFT computations suggest the possibility for an in situ hydrogenation process leading to stabilization of the dihept-C66. In addition, the experiments have been carried out to study heptagon-dependent properties of dihept-C66H4, indicating the key responsibility of the heptagon for changing hydrocarbon activity and electronic properties. The present work with the unprecedented double-heptagon-containing hydrofullerene successfully isolated and identified as one of the low-pressure combustion products shows that the heptagon is a new building block for constructing fullerene products in addition to Pentagons and hexagons in low-pressure combustion systems
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Regioselective Oxidation of Fused-Pentagon Chlorofullerenes.
Inorganic chemistry, 2016Co-Authors: Zhen-qiang Zhang, Su-yuan Xie, Yuan-zhi Tan, Rong-bin Huang, Shu-fen Chen, Cong-li Gao, Ting Zhou, Gui-juan Shan, Lan-sun ZhengAbstract:Two monoxides of typical smaller chlorofullerenes, #271C50Cl10O and #913C56Cl10O, featured with double-fused-Pentagons, were synthesized to demonstrate further regioselective functionalization of non-IPR (IPR = isolated Pentagon rule) chlorofullerenes. Both non-IPR chlorofullerene oxides exhibit an epoxy structure at the ortho-site of fused Pentagons. In terms of the geometrical analysis and theoretical calculations, the principles for regioselective epoxy oxidation of non-IPR chlorofullerenes are revealed to follow both “fused-Pentagon ortho-site” and “olefinic bond” rules, which are valuable for prediction of oxidation of non-IPR chlorofullerenes.
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Pentagon fused hollow fullerene in c78 family retrieved by chlorination
Journal of the American Chemical Society, 2010Co-Authors: Yuan-zhi Tan, Su-yuan Xie, Rong-bin Huang, Ting Zhou, Yuqi Feng, Shuichao Lin, Zhuangping Zhan, Lan-sun ZhengAbstract:C78 is one of the most widely investigated higher fullerenes. Among its huge isomer family, only one non-IPR (IPR = isolated Pentagon ring) cage, the C2-symmetric #22010C78, was previously stabilized by endohedral derivatization. Here we report a new C1-symmetric non-IPR hollow isomer, #23863C78, which was captured as #23863C78Cl8 and then subjected to a regioselective substitution reaction with benzyl hydroperoxide to form #23863C78(OOCH2C6H5)Cl7. The structural connectivity of #23863C78, which contains a pair of fused Pentagons, was confirmed by single-crystal X-ray diffraction analysis of the #23863C78(OOCH2C6H5)Cl7 molecule, which shares the same fullerene core with #23863C78Cl8; support for the structure is provided by comparable IR measurements and computation. Theoretical studies suggest that the differences in C−Cl bond length, intermediate stability, and steric effects of the involved molecules account for the chemical regioselectivity of the substitution reaction.
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The stabilization of fused-Pentagon fullerene molecules
Nature chemistry, 2009Co-Authors: Yuan-zhi Tan, Su-yuan Xie, Rong-bin Huang, Lan-sun ZhengAbstract:The most stable fullerenes obey the isolated-Pentagon rule (IPR): hexagons of carbon atoms entirely surround Pentagons to minimize strain. Recently, some examples of fused-Pentagon fullerenes have been reported and this Review summarizes current work to stabilize non-IPR fullerenes. The isolated Pentagon rule (IPR) is now widely accepted as a general rule for determining the stability of all-carbon fullerene cages composed of hexagons and Pentagons. Fullerenes that violate this rule have been deemed too reactive to be synthesized. The stabilization of non-IPR endohedral fullerenes depends on charge transfer from the encapsulated metal clusters (endoclusters) to fullerene cages, the electronic properties of empty all-carbon cages, the matching size and geometries of fullerene and endocluster, as well as the strong coordination of the metal ions to fused Pentagons. The stability of non-IPR exohedral fullerenes can be rationalized primarily by both the 'strain-relief' and 'local-aromaticity' principles. This Review focuses on recent work on stabilization of non-IPR fullerenes, including theoretical and empirical principles, experimental methods, and molecular structures of fused-Pentagon fullerenes characterized so far. The special chemical properties of non-IPR fullerenes that distinguish them from IPR-satisfying ones are also emphasized.
Luis Echegoyen - One of the best experts on this subject based on the ideXlab platform.
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zigzag sc2c2 carbide cluster inside a 88 fullerene cage with one heptagon sc2c2 cs hept c88 a kinetically trapped fullerene formed by c2 insertion
Journal of the American Chemical Society, 2016Co-Authors: Chiahsiang Chen, Marilyn M Olmstead, Alan L Balch, Antonio Rodriguezfortea, Josep M Poblet, Laura Abella, Maira R Ceron, Miguel A Guerreroayala, Xian B Powers, Luis EchegoyenAbstract:A non-isolated Pentagon rule metallic carbide clusterfullerene containing a heptagonal ring, Sc2C2@Cs(hept)-C88, was isolated from the raw soot obtained by electric arc vaporization of graphite rods packed with Sc2O3 and graphite powder under a helium atmosphere. The Sc2C2@Cs(hept)-C88 was purified by multistage high-performance liquid chromatography (HPLC), cocrystallized with Ni–(octaethylporphyrin), and characterized by single-crystal X-ray diffraction. The diffraction data revealed a zigzag Sc2C2 unit inside an unprecedented Cs(hept)-C88 carbon cage containing 13 Pentagons, 32 hexagons, and 1 heptagon. Calculations suggest that the observed nonclassical fullerene could be a kinetically trapped species derived from the recently reported Sc2C2@C2v(9)-C86 via a direct C2 insertion.
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Zigzag Sc2C2 Carbide Cluster inside a [88]Fullerene Cage with One Heptagon, Sc2C2@Cs(hept)‑C88: A Kinetically Trapped Fullerene Formed by C2 Insertion?
2016Co-Authors: Chiahsiang Chen, Marilyn M Olmstead, Alan L Balch, Josep M Poblet, Laura Abella, Xian B Powers, Maira R. Cerón, Miguel A. Guerrero-ayala, Antonio Rodríguez-fortea, Luis EchegoyenAbstract:A non-isolated Pentagon rule metallic carbide clusterfullerene containing a heptagonal ring, Sc2C2@Cs(hept)-C88, was isolated from the raw soot obtained by electric arc vaporization of graphite rods packed with Sc2O3 and graphite powder under a helium atmosphere. The Sc2C2@Cs(hept)-C88 was purified by multistage high-performance liquid chromatography (HPLC), cocrystallized with Ni–(octaethylporphyrin), and characterized by single-crystal X-ray diffraction. The diffraction data revealed a zigzag Sc2C2 unit inside an unprecedented Cs(hept)-C88 carbon cage containing 13 Pentagons, 32 hexagons, and 1 heptagon. Calculations suggest that the observed nonclassical fullerene could be a kinetically trapped species derived from the recently reported Sc2C2@C2v(9)-C86 via a direct C2 insertion
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large metal ions in a relatively small fullerene cage the structure of gd3n c2 22010 c78 departs from the isolated Pentagon rule
Journal of the American Chemical Society, 2009Co-Authors: Christine M Beavers, Marilyn M Olmstead, Luis Echegoyen, Manuel N Chaur, Alan L BalchAbstract:An isomerically pure sample of Gd3N@C78 has been extracted from the carbon soot formed in the electric-arc generation of fullerenes using hollow graphite rods packed with Gd2O3 and graphite powder under an atmosphere of helium and dinitrogen. Purification has been achieved by chromatographic methods and the product has been characterized by mass spectrometry, UV/vis absorption spectroscopy, and cyclic voltammetry. Although a number of endohedral fullerenes have been found to utilize the D3h(5)-C78 cage, comparison of the spectroscopic and electrochemical properties of the previously characterized Sc3N@D3h(5)-C78 with those of Gd3N@C78 reveals significant differences that indicate that these two endohedrals do not possess the same cage structure. A single crystal X-ray diffraction study indicates that the fullerene cage does not follow the isolated Pentagon rule (IPR) but has two equivalent sites where two Pentagons abut. The endohedral has been identified as Gd3N@C2(22010)-C78. Two of the gadolinium atoms...
Marilyn M Olmstead - One of the best experts on this subject based on the ideXlab platform.
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isolation and crystallographic characterization of two nonisolated Pentagon endohedral fullerenes ho3n c2 22010 c78 and tb3n c2 22010 c78
Chemistry: A European Journal, 2019Co-Authors: Steven Stevenson, Marilyn M Olmstead, Xian B Powers, Amanda J Rothgeb, Katelyn R Tepper, James C Duchamp, Harry C Dorn, Mrittika Roy, Alan L BalchAbstract:Purified samples of Ho3 N@C2 (22010)-C78 and Tb3 N@C2 (22010)-C78 have been isolated by two distinct processes from the rich array of fullerenes and endohedral fullerenes present in carbon soot from graphite rods doped with Ho2 O3 or Tb4 O7 . Crystallographic analysis of the endohedral fullerenes as cocrystals with Ni(OEP) (in which OEP is the dianion of octaethylporphyrin) shows that both molecules contain the chiral C2 (22010)-C78 cage. This cage does not obey the isolated Pentagon rule (IPR) but has two sites where two Pentagons share a common C-C bond. These pentalene units bind two of the metal ions, whereas the third metal resides near a hexagon of the cage. Inside the cages, the Ho3 N or Tb3 N unit is planar. Ho3 N@C2 (22010)-C78 and Tb3 N@C2 (22010)-C78 use the same cage previously found for Gd3 N@C2 (22010)-C78 rather than the IPR-obeying cage found in Sc3 N@D3h -C78 .
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zigzag sc2c2 carbide cluster inside a 88 fullerene cage with one heptagon sc2c2 cs hept c88 a kinetically trapped fullerene formed by c2 insertion
Journal of the American Chemical Society, 2016Co-Authors: Chiahsiang Chen, Marilyn M Olmstead, Alan L Balch, Antonio Rodriguezfortea, Josep M Poblet, Laura Abella, Maira R Ceron, Miguel A Guerreroayala, Xian B Powers, Luis EchegoyenAbstract:A non-isolated Pentagon rule metallic carbide clusterfullerene containing a heptagonal ring, Sc2C2@Cs(hept)-C88, was isolated from the raw soot obtained by electric arc vaporization of graphite rods packed with Sc2O3 and graphite powder under a helium atmosphere. The Sc2C2@Cs(hept)-C88 was purified by multistage high-performance liquid chromatography (HPLC), cocrystallized with Ni–(octaethylporphyrin), and characterized by single-crystal X-ray diffraction. The diffraction data revealed a zigzag Sc2C2 unit inside an unprecedented Cs(hept)-C88 carbon cage containing 13 Pentagons, 32 hexagons, and 1 heptagon. Calculations suggest that the observed nonclassical fullerene could be a kinetically trapped species derived from the recently reported Sc2C2@C2v(9)-C86 via a direct C2 insertion.
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Zigzag Sc2C2 Carbide Cluster inside a [88]Fullerene Cage with One Heptagon, Sc2C2@Cs(hept)‑C88: A Kinetically Trapped Fullerene Formed by C2 Insertion?
2016Co-Authors: Chiahsiang Chen, Marilyn M Olmstead, Alan L Balch, Josep M Poblet, Laura Abella, Xian B Powers, Maira R. Cerón, Miguel A. Guerrero-ayala, Antonio Rodríguez-fortea, Luis EchegoyenAbstract:A non-isolated Pentagon rule metallic carbide clusterfullerene containing a heptagonal ring, Sc2C2@Cs(hept)-C88, was isolated from the raw soot obtained by electric arc vaporization of graphite rods packed with Sc2O3 and graphite powder under a helium atmosphere. The Sc2C2@Cs(hept)-C88 was purified by multistage high-performance liquid chromatography (HPLC), cocrystallized with Ni–(octaethylporphyrin), and characterized by single-crystal X-ray diffraction. The diffraction data revealed a zigzag Sc2C2 unit inside an unprecedented Cs(hept)-C88 carbon cage containing 13 Pentagons, 32 hexagons, and 1 heptagon. Calculations suggest that the observed nonclassical fullerene could be a kinetically trapped species derived from the recently reported Sc2C2@C2v(9)-C86 via a direct C2 insertion
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Synthesis and structure of LaSc2N@C(s)(hept)-C80 with one heptagon and thirteen Pentagons.
Angewandte Chemie (International ed. in English), 2014Co-Authors: Yang Zhang, Kamran B Ghiassi, Qingming Deng, Nataliya A Samoylova, Marilyn M Olmstead, Alan L Balch, Alexey A PopovAbstract: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 Ih-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@D5h-C80, and suggests that the low yield of the heptagon-containing endohedral fullerene may be caused by kinetic factors.
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Synthesis and Structure of LaSc2N@Cs(hept)‐C80 with One Heptagon and Thirteen Pentagons
Angewandte Chemie, 2014Co-Authors: Yang Zhang, Kamran B Ghiassi, Qingming Deng, Nataliya A Samoylova, Marilyn M Olmstead, Alan L Balch, Alexey A PopovAbstract: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. According to the IUPAC definition, fullerenes are "Com- pounds composed solely of an even number of carbon atoms, which form a cage-like fused-ring polycyclic system with twelve five-membered rings and the rest six-membered rings", although the broadened definition also includes any closed cage structures consisting of three-coordinate carbon atoms. (1) The number of Pentagons in this definition follows from Eulers theorem as applied to a polyhedron comprising only Pentagons and hexagons. Furthermore, it was found that adjacent Pentagons are strongly destabilizing, and hence the isolated Pentagon rule (IPR) was formulated. (2) The IPR requires that each Pentagon be surrounded by five hexagons and is rooted in the anti-aromaticity of the pentalene fragment and its high curvature, thus leading to the significant strain in an sp 2 -based carbon system.
Josep M Poblet - One of the best experts on this subject based on the ideXlab platform.
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zigzag sc2c2 carbide cluster inside a 88 fullerene cage with one heptagon sc2c2 cs hept c88 a kinetically trapped fullerene formed by c2 insertion
Journal of the American Chemical Society, 2016Co-Authors: Chiahsiang Chen, Marilyn M Olmstead, Alan L Balch, Antonio Rodriguezfortea, Josep M Poblet, Laura Abella, Maira R Ceron, Miguel A Guerreroayala, Xian B Powers, Luis EchegoyenAbstract:A non-isolated Pentagon rule metallic carbide clusterfullerene containing a heptagonal ring, Sc2C2@Cs(hept)-C88, was isolated from the raw soot obtained by electric arc vaporization of graphite rods packed with Sc2O3 and graphite powder under a helium atmosphere. The Sc2C2@Cs(hept)-C88 was purified by multistage high-performance liquid chromatography (HPLC), cocrystallized with Ni–(octaethylporphyrin), and characterized by single-crystal X-ray diffraction. The diffraction data revealed a zigzag Sc2C2 unit inside an unprecedented Cs(hept)-C88 carbon cage containing 13 Pentagons, 32 hexagons, and 1 heptagon. Calculations suggest that the observed nonclassical fullerene could be a kinetically trapped species derived from the recently reported Sc2C2@C2v(9)-C86 via a direct C2 insertion.
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Zigzag Sc2C2 Carbide Cluster inside a [88]Fullerene Cage with One Heptagon, Sc2C2@Cs(hept)‑C88: A Kinetically Trapped Fullerene Formed by C2 Insertion?
2016Co-Authors: Chiahsiang Chen, Marilyn M Olmstead, Alan L Balch, Josep M Poblet, Laura Abella, Xian B Powers, Maira R. Cerón, Miguel A. Guerrero-ayala, Antonio Rodríguez-fortea, Luis EchegoyenAbstract:A non-isolated Pentagon rule metallic carbide clusterfullerene containing a heptagonal ring, Sc2C2@Cs(hept)-C88, was isolated from the raw soot obtained by electric arc vaporization of graphite rods packed with Sc2O3 and graphite powder under a helium atmosphere. The Sc2C2@Cs(hept)-C88 was purified by multistage high-performance liquid chromatography (HPLC), cocrystallized with Ni–(octaethylporphyrin), and characterized by single-crystal X-ray diffraction. The diffraction data revealed a zigzag Sc2C2 unit inside an unprecedented Cs(hept)-C88 carbon cage containing 13 Pentagons, 32 hexagons, and 1 heptagon. Calculations suggest that the observed nonclassical fullerene could be a kinetically trapped species derived from the recently reported Sc2C2@C2v(9)-C86 via a direct C2 insertion
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the maximum Pentagon separation rule provides a guideline for the structures of endohedral metallofullerenes
Nature Chemistry, 2010Co-Authors: Antonio Rodriguezfortea, Alan L Balch, Nuria Alegret, Josep M PobletAbstract:Stable fullerenes often follow the isolated Pentagon rule, but there are increasing examples of compounds that do not. Now, a maximum Pentagon separation rule is proposed, which predicts that the most stable cages are those with Pentagons having the largest separation.
