Zigzag Sc2C2 Carbide Cluster inside a [88]Fullerene Cage with One Heptagon, Sc2C2@Cs(hept)-C88: A Kinetically Trapped Fullerene Formed by C2 Insertion?
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Luis Echegoyen | Laura Abella | L. Echegoyen | A. Rodríguez‐Fortea | J. Poblet | A. Balch | M. Olmstead | Marilyn M Olmstead | Alan L Balch | Maira R Cerón | Chia-Hsiang Chen | Miguel A Guerrero-Ayala | Antonio Rodríguez-Fortea | Xian B Powers | Josep M Poblet | M. Cerón | Miguel A. Guerrero-Ayala | Laura Abella | Xian B. Powers | Chia-Hsiang Chen
[1] Yi‐Hung Liu,et al. [(μ-H)3Re3(CO)9(η2,η2,η2-Sc2C2@C(3v)(8)-C(82))]: face-capping cluster complex of an endohedral fullerene. , 2012, Angewandte Chemie.
[2] Shangfeng Yang,et al. Chlorination of IPR C100 fullerene affords unconventional C96 Cl20 with a nonclassical cage containing three heptagons. , 2014, Angewandte Chemie.
[3] Fupin Liu,et al. Fullerenes encaging metal clusters--clusterfullerenes. , 2011, Chemical communications.
[4] Feliu Maseras,et al. Managing the Computational Chemistry Big Data Problem: The ioChem-BD Platform , 2015, J. Chem. Inf. Model..
[5] Patrick W. Fowler,et al. Structural interconnections and the role of heptagonal rings in endohedral trimetallic nitride template fullerenes , 2016, J. Comput. Chem..
[6] Stephan Irle,et al. Hot Giant Fullerenes Eject and Capture C2 Molecules: QM/MD Simulations with Constant Density , 2011 .
[7] H. W. Kroto,et al. The stability of the fullerenes Cn, with n = 24, 28, 32, 36, 50, 60 and 70 , 1987, Nature.
[8] K. Burke,et al. Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)] , 1997 .
[9] Luis Echegoyen,et al. Chemical, electrochemical, and structural properties of endohedral metallofullerenes. , 2009, Angewandte Chemie.
[10] Xing Lu,et al. Carbide cluster metallofullerenes: structure, properties, and possible origin. , 2013, Accounts of chemical research.
[11] Zdenek Slanina,et al. Sc2C2@C80 rather than Sc2@C82: templated formation of unexpected C2v(5)-C80 and temperature-dependent dynamic motion of internal Sc2C2 cluster. , 2011, Journal of the American Chemical Society.
[12] Xing Lu,et al. X-ray structures of Sc2C2@C2n (n = 40-42): in-depth understanding of the core-shell interplay in carbide cluster metallofullerenes. , 2012, Inorganic chemistry.
[13] Ning Chen,et al. Sc2S@C2(7892)–C70: a metallic sulfide cluster inside a non-IPR C70 cage , 2013 .
[14] G. Sheldrick. SHELXT – Integrated space-group and crystal-structure determination , 2015, Acta crystallographica. Section A, Foundations and advances.
[15] A. Balch,et al. Detection of a family of gadolinium-containing endohedral fullerenes and the isolation and crystallographic characterization of one member as a metal-carbide encapsulated inside a large fullerene cage. , 2008, Journal of the American Chemical Society.
[16] Chunru Wang,et al. Endohedral metallofullerenes based on spherical I(h)-C(80) cage: molecular structures and paramagnetic properties. , 2014, Accounts of chemical research.
[17] Daniel W Bearden,et al. A missing link in the transformation from asymmetric to symmetric metallofullerene cages implies a top-down fullerene formation mechanism. , 2013, Nature chemistry.
[18] Marilyn M. Olmstead,et al. Isolation and Structural Characterization of a Family of Endohedral Fullerenes Including the Large, Chiral Cage Fullerenes Tb3N@C88 and Tb3N@C86 as well as the Ih and D5h Isomers of Tb3N@C80 , 2007 .
[19] C. Beavers,et al. Large endohedral fullerenes containing two metal ions, Sm2@D2(35)-C88, Sm2@C1(21)-C90, and Sm2@D3(85)-C92, and their relationship to endohedral fullerenes containing two gadolinium ions. , 2011, Journal of the American Chemical Society.
[20] S. Irle,et al. Structure of Tm2 and Tm2C2 encapsulated in low-symmetry C82(Cs(6)) fullerene cage by single crystal X-ray diffraction , 2014 .
[21] Chuanbao Chen,et al. Chlorination of C86 to C84Cl32 with nonclassical heptagon-containing fullerene cage formed by cage shrinkage. , 2010, Angewandte Chemie.
[22] Jun Li,et al. Carbon arc production of heptagon-containing fullerene[68] , 2011, Nature communications.
[23] Xing Lu,et al. Current status and future developments of endohedral metallofullerenes. , 2012, Chemical Society reviews.
[24] Burke,et al. Generalized Gradient Approximation Made Simple. , 1996, Physical review letters.
[25] F. Matthias Bickelhaupt,et al. Chemistry with ADF , 2001, J. Comput. Chem..
[26] A. Popov,et al. Clusters encapsulated in endohedral metallofullerenes: how strained are they? , 2014, Journal of the American Chemical Society.
[27] A. Becke,et al. Density-functional exchange-energy approximation with correct asymptotic behavior. , 1988, Physical review. A, General physics.
[28] Filip Uhlík,et al. Computing relative stabilities of metallofullerenes by Gibbs energy treatments , 2007 .
[29] S. Nagase,et al. Sc3N@C80: computations on the two-isomer equilibrium at high temperatures. , 2005, Chemphyschem : a European journal of chemical physics and physical chemistry.
[30] Stefan Grimme,et al. Effect of the damping function in dispersion corrected density functional theory , 2011, J. Comput. Chem..
[31] J. Perdew,et al. Density-functional approximation for the correlation energy of the inhomogeneous electron gas. , 1986, Physical review. B, Condensed matter.
[32] Jiechao Ge,et al. Nanoscale fullerene compression of an yttrium carbide cluster. , 2012, Journal of the American Chemical Society.
[33] Takeshi Akasaka,et al. Experimental and theoretical studies of the scandium carbide endohedral metallofullerene Sc2C2@C82 and its carbene derivative. , 2007, Angewandte Chemie.
[34] K. Maitra,et al. Interaction of Curved and Flat Molecular Surfaces. The Structures of Crystalline Compounds Composed of Fullerene (C60, C60O, C70, and C120O) and Metal Octaethylporphyrin Units , 1999 .
[35] Ning Chen,et al. Sc2S@C(s)(10528)-C72: a dimetallic sulfide endohedral fullerene with a non isolated pentagon rule cage. , 2012, Journal of the American Chemical Society.
[36] Xing Lu,et al. Anomalous Compression of D5(450)-C100 by Encapsulating La2C2 Cluster instead of La2. , 2015, Journal of the American Chemical Society.
[37] Roger Taylor,et al. Isolation of Two Seven-Membered Ring C58 Fullerene Derivatives: C58F17CF3 and C58F18 , 2005, Science.
[38] H. Kroto,et al. Bottom-up formation of endohedral mono-metallofullerenes is directed by charge transfer , 2014, Nature Communications.
[39] Xing Lu,et al. Isolation and Crystallographic Characterization of La2C2@Cs(574)-C102 and La2C2@C2(816)-C104: Evidence for the Top-Down Formation Mechanism of Fullerenes. , 2016, Journal of the American Chemical Society.
[40] Shangfeng Yang,et al. Structures of chlorinated fullerenes, IPR C₉₆Cl₂₀ and non-classical C₉₄Cl₂₈ and C₉₂Cl₃₂: evidence of the existence of three new isomers of C₉₆. , 2014, Chemistry, an Asian journal.
[41] G. Sheldrick. Crystal structure refinement with SHELXL , 2015, Acta crystallographica. Section C, Structural chemistry.
[42] Car,et al. Unified approach for molecular dynamics and density-functional theory. , 1985, Physical review letters.
[43] Kamran B. Ghiassi,et al. Synthesis and structure of LaSc2N@C(s)(hept)-C80 with one heptagon and thirteen pentagons. , 2014, Angewandte Chemie.
[44] Patrick W. Fowler,et al. Energetics of fullerenes with heptagonal rings , 1996 .
[45] Yusuke Nakanishi,et al. Closed network growth of fullerenes , 2012, Nature Communications.
[46] Marilyn M. Olmstead,et al. Beyond the Butterfly: Sc2C2@C(2v)(9)-C86, an Endohedral Fullerene Containing a Planar, Twisted Sc2C2 Unit with Remarkable Crystalline Order in an Unprecedented Carbon Cage. , 2015, Journal of the American Chemical Society.
[47] Tao Wei,et al. Cage shrinkage of fullerene via a C2 loss: from IPR C90(28)Cl24 to nonclassical, heptagon-containing C88Cl22/24. , 2013, Inorganic chemistry.
[48] Pablo Ordejón,et al. Fullerene growth and the role of nonclassical isomers , 2001 .
[49] Martins,et al. Efficient pseudopotentials for plane-wave calculations. , 1991, Physical review. B, Condensed matter.
[50] Xing Lu,et al. Sc2@C66 revisited: an endohedral fullerene with scandium ions nestled within two unsaturated linear triquinanes. , 2014, Journal of the American Chemical Society.
[51] Xing Lu,et al. A Bent Tb2C2 Cluster Encaged in a CS (6)-C82 Cage: Synthesis, Isolation and X-ray Crystallographic Study , 2014 .
[52] A. Rodríguez‐Fortea,et al. Endohedral metallofullerenes: a unique host-guest association. , 2011, Chemical Society reviews.
[53] Douglas J. Klein,et al. Elemental carbon cages , 1988 .
[54] C. Beavers,et al. Isolation and crystallographic identification of four isomers of Sm@C90. , 2011, Journal of the American Chemical Society.