Structural characteristics of endohedral metalofullerenes ranging from C66 to C84

Fowler, 1995 Stevenson, 1999, Small-bandgap endohedral metallofullerenes in high yield and purity [J], Nature, 401, 55, 10.1038/43415 Akasaka, 1997, 13C and 139La NMR studies of La2@C80: first evidence for circular motion of metal atoms in endohedral [J], Angew Chem Int Ed Engl, 36, 1643, 10.1002/anie.199716431 Guo, 1992, Uranium stabilization of C28: a tetravalent fullerene [J], Science, 257, 1661, 10.1126/science.257.5077.1661 Alvarez, 1991, Lanthanum carbide (La2C80): a soluble dimetallofullerene [J], J Phys Chem, 95, 10561, 10.1021/j100179a014 Feng, 2005, Structural characterization of Y@C82 [J], Chem Phys Lett, 405, 274, 10.1016/j.cplett.2005.02.032 Akasaka, 2000, La@C82 anion. An unusually stable metallofullerenes [J], J Am Chem Soc, 122, 9316, 10.1021/ja001586s Maeda, 2004, Isolation and characterization of a carbene derivative of La@C82 [J], J Am Chem Soc, 126, 6858, 10.1021/ja0316115 Tsuchiya, 2005, 2D NMR characterization of the La@C82 anion [J], Angew Chem Int Ed, 44, 3282, 10.1002/anie.200500039 Wakahara, 2004, Characterization of Ce@C82 and its anion [J], J Am Chem Soc, 126, 4883, 10.1021/ja039865d Akasaka, 2002 Shinohara, 2000, Endohedral metallofullerenes [J], Rep Prog Phys, 63, 843, 10.1088/0034-4885/63/6/201 Suter, 2002, Scalable architecture for spin-based quantum computers with a single type of gate [J], Phys ReV A, 65, 052309, 10.1103/PhysRevA.65.052309 Bethune, 1993, Atoms in carbon cages: the structure and properties of endohedral fullerenes [J], Nature, 366, 123, 10.1038/366123a0 Hebard, 1991, Superconductivity at 18 K in potassium-doped C60 [J], Nature, 350, 600, 10.1038/350600a0 Bosi, 2003, Fullerene derivatives: an attractive tool for biological applications [J], Eur J Med Chem, 38, 913, 10.1016/j.ejmech.2003.09.005 Kato, 2003, Lanthanoid endohedral metallofullerenols for MRI contrast agents [J], J Am Chem Soc, 125, 4391, 10.1021/ja027555+ Dunsch, 2007, Metal nitride cluster fullerenes: their current state and future prospects [J], Small, 3, 1298, 10.1002/smll.200700036 Qing-Bo, 2007, Theoretical study on the structures, properties and spectroscopies of fullerene derivatives C66X4 (X = H, F, Cl) [J], Carbon, 45, 1821, 10.1016/j.carbon.2007.04.036 Wang, 2000, Materials science: C66 fullerene encaging a scandium dimer [J], Nature, 408, 426, 10.1038/35044195 Cai, 2008, Synthesis and characterization of a non-IPR fullerene derivative: Sc3N@C68[C(COOC2H5)2] [J], J Phys Chem C, 112, 19203, 10.1021/jp804791e Yang, 2006, A facile route to the non-IPR fullerene Sc3N@C68: synthesis, spectroscopic characterization, and density functional theory computations (IPR=isolated pentagon rule) [J], Chemistry, 12, 7856, 10.1002/chem.200600261 Olmstead, 2003, Sc3N@C68: folded pentalene coordination in an endohedral fullerene that does not obey the isolated pentagon rule [J], Angew Chem Int Ed, 42, 900, 10.1002/anie.200390237 Reveles, 2005, 13C NMR pattern of Sc3N@C68. Structural assignment of the first fullerene with adjacent pentagons [J], J Phys Chem A, 109, 7068, 10.1021/jp052062n Campanera, 2002, Bonding within the endohedral fullerenes Sc3N@C78 and Sc3N@C80 as determined by density functional calculations and reexamination of the crystal structure of {Sc3N@C78}·Co(OEP){·1.5(C6H6)·0.3(CHCl3) [J], J Phys Chem A, 106, 12356, 10.1021/jp021882m Yang, 2007, The spin state of a charged non-IPR fullerene: the stable radical cation of Sc3N@C68 [J], Chem Commun, 189, 10.1039/B610550E Shi, 2006, Isolation and characterization of Sc2C2@C68: a metal-carbide endofullerene with a non-IPR carbon cage [J], Angew Chem Int Ed, 45, 2107, 10.1002/anie.200503705 Campanera, 2005, General rule for the stabilization of fullerene cages encapsulating trimetallic nitride templates [J], Angew Chem Int Ed, 117, 7396, 10.1002/ange.200501791 Saunders, 1994, Probing the interior of fullerenes by 3He NMR spectroscopy of endohedral 3He@C60 and 3He@C70 [J], Nature, 367, 256, 10.1038/367256a0 Saunders, 1994, Incorporation of helium, neon, argon, krypton, and xenon into fullerenes using high pressure [J], J Am Chem Soc, 116, 2193, 10.1021/ja00084a089 Dietel, 1999, Atomic nitrogen encapsulated in fullerenes: effects of cage variations [J], J Am Chem Soc, 121, 2432, 10.1021/ja983812s Lips, 2000, Atomic Nitrogen Encapsulated in Fullerenes: Proof of an Ideal Chemical Faraday Cage [J], Mol Mater, 13, 217 Yang, 2007, Violating the isolated pentagon rule (IPR): the endohedral non-IPR C70 cage of Sc3N@C70 [J], Angew Chem Int Ed, 46, 1256, 10.1002/anie.200603281 Liu, 1996, High yield synthesis and extraction of La@C2n [J], Solid State Commun, 97, 407, 10.1016/0038-1098(95)00587-0 Wan, 1998, Production, isolation, and electronic properties of missing fullerenes: Ca@C72 and Ca@C74 [J], J Am Chem Soc, 120, 6806, 10.1021/ja972478h Slanina, 2006, La2@C72 and Sc2@C72: computational characterizations [J], J Phys Chem A, 110, 2231, 10.1021/jp055894u Stevenson, 1998, La2@C72: metal-mediated stabilization of a carbon cage [J], J Phys Chem A, 102, 2833, 10.1021/jp980452m Dunsch, 2001, New metallofullerenes in the size gap of C70 to C82 -From La2@C72 to Sc3N@C80 [J], Synth Met, 121, 1113, 10.1016/S0379-6779(00)00891-2 Kodama, 2004, 13C NMR study of Ca@C74: the cage structure and the site-hopping motion of a Ca atom inside the cage [J], Chem Phys Lett, 399, 94, 10.1016/j.cplett.2004.08.146 Okazaki, 2000, Isolation and spectroscopic characterization of Sm-containing metallofullerenes [J], Chem Phys Lett, 320, 435, 10.1016/S0009-2614(00)00274-8 Sun, 2004, Synthesis and characterization of Eu-metallofullerenes from Eu@C74 to Eu@C90 and their nanopeapods [J], J Phys Chem B, 108, 9011, 10.1021/jp049130a Stevenson, 1994, Automated HPLC separation of endohedral metallofullerene Sc@C2n and Y@C2n fractions [J], Anal Chem, 66, 2675, 10.1021/ac00089a013 Slanina, 2003, Ca@C72 IPR and non-IPR structures: computed temperature development of their relative concentrations [J], Chem Phys Lett, 372, 810, 10.1016/S0009-2614(03)00519-0 Kobayashi, 1997, Endohedral metallofullerenes are the isolated pentagon rule and Fullerene structures always satisfied? [J], J Am Chem Soc, 119, 12693, 10.1021/ja9733088 Kato, 2003, Structure of a missing-caged metallofullerene: La2@C72 [J], J Am Chem Soc, 125, 7782, 10.1021/ja0353255 Karin, 2006, Synthesis, isolation and characterization of new endohedral fullerenes M@C72 (M = Eu, Sr, Yb) [J], Phys Stat Sol. (b), 243, 3025, 10.1002/pssb.200669110 Karin, 2007, Isolation and spectroscopic characterization of Eu@C72. Fuller [J], Nanotub Car N, 15, 29, 10.1080/15363830600811961 Chi, 2008, Geometric and electronic structures of new, endohedral fullerenes: Eu@C72 [J], J Mol Model, 14, 465, 10.1007/s00894-008-0304-1 Haufe, 2005, Isolation and spectroscopic characterisation of new endohedral fullerenes in the size gap of C74 to C76[J], Anorg Allg Chem, 631, 126, 10.1002/zaac.200400342 Reich, 2004, The structure of Ba@C74 [J], J Am Chem Soc, 126, 14428, 10.1021/ja0401693 Chai, 1991, Fullerenes with metals inside [J], J Phys Chem, 95, 7564, 10.1021/j100173a002 Tang, 2007, Influence of a dichlophenyl group on the geometric structure, electronic properties, and static linear polarizability of La@C74 [J], Phys Rev A, 76, 013201, 10.1103/PhysRevA.76.013201 Nikawa, 2005, Missing Metallofullerene La@C74 [J], J Am Chem Soc, 127, 9684, 10.1021/ja0524806 Tagmatarchis, 2001, Mono-, di- and trierbium endohedral metallofullerenes: production, separation, isolation, and spectroscopic study [J], Chem Mater, 13, 2374, 10.1021/cm000955g Kuran, 1998, Preparation, isolation and characterisation of Eu@C74: the first isolated europium endohedral fullerene [J], Chem Phys Lett, 292, 580, 10.1016/S0009-2614(98)00746-5 Matsuoka, 2004, Multifrequency EPR study of metallofullerenes: Eu@C82 and Eu@C74 [J], J Phys Chem B, 108, 13972, 10.1021/jp031350l Xu, 2004, Synthesis, isolation, and spectroscopic characterization of ytterbium-containing metallofullerenes [J], Chem Mater, 16, 2959, 10.1021/cm049639i Slanina, 2006, Computed structures of two known Yb@C74 isomers [J], J Phys Chem A, 110, 12860, 10.1021/jp062730k Zhang, 1992, Structures of large fullerenes: C60 to C94 [J], Chem Phys Lett, 193, 225, 10.1016/0009-2614(92)85659-X Bühl, 1995, Computational evidence for a new C84 isomer [J], Chem Phys Lett, 247, 63, 10.1016/0009-2614(95)01193-6 Osawa, 1998, Combined topological and energy analysis of the annealing process in fullerene formation. Stone–Wales interconversion pathways among IPR isomers of higher fullerenes [J], J Chem Soc, Perkin Trans, 2, 943, 10.1039/a706423c Sun, 2000, Theoretical 13C NMR Spectra of IPR Isomers of Fullerenes C60, C70, C72, C74, C76, and C78 Studied by Density Functional Theory [J], J Phys Chem A, 104, 7398, 10.1021/jp001272r Cai, 2007, Sc3N@C78: encapsulated cluster regiocontrol of adduct docking on an ellipsoidal metallofullerene sphere [J], J Am Chem Soc, 129, 10795, 10.1021/ja072345o Krause, 2005, Expanding the world of endohedral fullerenes – the Tm3N@C2n (39≤n≤43) clusterfullerene family [J], Chem Eur J, 11, 706, 10.1002/chem.200400673 Yang, 2005, A Large family of dysprosium-based trimetallic nitride endohedral fullerenes: Dy3N@C2n (39≤n≤44) [J], J Phys Chem B, 109, 12320, 10.1021/jp051597d Yumura, 2005, Which do endohedral Ti2C80 metallofullerenes prefer energetically: Ti2@C80 or Ti2C2@C78? a theoretical study [J], J Phys Chem B, 109, 20251, 10.1021/jp0519767 Hennrich, 1996, Isolation and characterization of C80 [J], Angew Chem Int Ed Engl, 35, 1732, 10.1002/anie.199617321 Wang, 2000, Production and isolation of an ellipsoidal C80 fullerene [J], Chem Commun, 557, 10.1039/b000387p Iiduka, 2005, Chemical reactivity of Sc3N@C80 and La2@C80 [J], J Am Chem Soc, 127, 9956, 10.1021/ja052534b Kobayashi, 2001, Theoretical study of endohedral metallofullerenes: Sc3-nLanN@C80 (n=0–3) [J], J Comput Chem, 22, 1353, 10.1002/jcc.1093 Dunsch, 2004, Endohedral nitride cluster fullerenes: Formation and spectroscopic analysis of L3-xMxN@C2n (0≤x≤3; N=39,40) [J], J Phys Chem Solids, 65, 309, 10.1016/j.jpcs.2003.03.002 Dunsch, 2006, The recent state of endohedral fullerene research [J], Electrochem Soc Interface, 15, 34, 10.1149/2.F05062IF Yang, 2006, Expanding the number of stable isomeric structures of the C80 cage: a new fullerene Dy3N@C80 [J], Chem Eur J, 12, 413, 10.1002/chem.200500383 Cai, 2006, Structure and enhanced reactivity rates of the D5h Sc3N@C80 and Lu3N@C80 metallofullerene isomers: the importance of the pyracylene motif [J], J Am Chem Soc, 128, 8581, 10.1021/ja0615573 Krause, 2004, Isolation and characterisation of two Sc3N@C80 isomers [J], Chem Phys Chem, 5, 1445, 10.1002/cphc.200400085 Sato, 2007, Structures of D5d-C80 and Ih-Er3N@C80 fullerenes and their rotation inside carbon nanotubes demonstrated by aberration-corrected electron microscopy [J], Nano Lett, 7, 3704, 10.1021/nl0720152 Krause, 2005, Gadolinium nitride Gd3N in carbon cages: the influence of cluster size and bond strength [J], Angew Chem Int Ed, 44, 1557, 10.1002/anie.200461441 Shiozawa, 2005, Electronic structure of the trimetal nitride fullerene Dy3N@C80 [J], Phys Rev B, 72, 195409, 10.1103/PhysRevB.72.195409 Olmstead, 2000, Isolation and crystallographic characterization of ErSc2N@C80: an endohedral fullerene which crystallizes with remarkable internal order [J], J Am Chem Soc, 122, 12220, 10.1021/ja001984v Chen, 2006, C80 encaging four different atoms: the synthesis, isolation, and characterizations of ScYErN@C80 [J], J Phys Chem B, 110, 13322, 10.1021/jp062982l Wang, 2006, Preparation and structure of CeSc2N@C80: an icosahedral carbon cage enclosing an acentric CeSc2N unit with buried f electron spin [J], J Am Chem Soc, 128, 8884, 10.1021/ja061434i Tan, 2006, Unprecedented μ4-C26− Anion in Sc4C2@C80 [J], J Phys Chem B, 110, 11098, 10.1021/jp0623995 Huang, 2000, Magnetic properties of heavy rare-earth metallofullerenes M@C82 (M=Gd, Tb, Dy, Ho, and Er) [J], J Phys Chem B, 104, 1473, 10.1021/jp9933166 Kobayashi, 1998, Structures and electronic states of M@C82 (M=Sc, Y, La and lanthanides) [J], Chem Phys Lett, 282, 325, 10.1016/S0009-2614(97)01328-6 Nishibori, 1998, Determination of the cage structure of Sc@C82 by synchrotron powder diffraction [J], Chem Phys Lett, 298, 79, 10.1016/S0009-2614(98)01133-6 Wakahara, 2002, Ionization and structural determination of the major isomer of Pr@C82 [J], Chem Phys Lett, 360, 235, 10.1016/S0009-2614(02)00844-8 Akasaka, 2008, Does Gd@C82 have an anomalous endohedral structure? synthesis and single crystal x-ray structure of the carbene adduct [J], J Am Chem Soc, 130, 12840, 10.1021/ja802156n Inoue, 2004, Trapping a C2 radical in endohedral metallofullerenes: synthesis and structures of (Y2C2)@C82 (isomers I, II, and III) [J], J Phys Chem B, 108, 7573, 10.1021/jp049865f Wang, 2000, A new method for separating the isomeric C84 fullerenes [J], J Am Chem Soc, 122, 3216, 10.1021/ja994270x Dennis, 1998, Isolation and characterisation of the two major isomers of [84]fullerene (C84) [J], Chem Commun, 619, 10.1039/a708025e Tagmatarchis, 2001, A catalytic synthesis and structural characterization of a new [84] fullerene isomer [J], Chem Commun, 1366, 10.1039/b103679n Cao, 2002, Production, isolation, and EELS characterization of Ti2@C84 dititanium metallofullerenes [J], J Phys Chem B, 106, 9295, 10.1021/jp026013b Inakuma, 2000, Structural and electronic properties of isomers of Sc2@C84(I, II, III): 13C NMR and IR/Raman spectroscopic studies [J], J Phys Chem B, 104, 5072, 10.1021/jp000438l Tagmatarchis, 2000, Isolation and spectroscopic study of a series of mono-and dierbium endohedral C82 and C84 metallofullerenes [J], J Phys Chem B, 104, 11010, 10.1021/jp001498u Wu, 2006, Geometric and electronic properties of Sc2C2@C84 [J], J Phys Condens Matter, 18, 7115, 10.1088/0953-8984/18/31/006 Beavers, 2006, Tb3N@C84: An improbable, egg-shaped endohedral fullerene that violates the isolated pentagon rule [J], J Am Chem Soc, 35, 11352, 10.1021/ja063636k Zhang, 2008, What is stable structure about Tb3N@C84? IPR or IPR-violating [J], J Mol Struct (THEOCHEM), 857, 1, 10.1016/j.theochem.2008.01.028