Size effect of endohedral cluster on fullerene cage: preparation and structural studies of Y3N@C78-C2.

A new metallofullerene Y(3)N@C(78)-C(2) was synthesized and characterized. It was shown that Y(3)N@C(78) has an unconventional C(78)-C(2) cage with two pairs of fused pentagons closely bonded with two yttrium atoms. DFT calculations showed that the size of the ionic radii of the metals forming the caged cluster plays an important role in the non-isolated-pentagon-rule-feature of the C(78) cage.

[1]  Shangfeng Yang,et al.  Endohedral clusterfullerenes--playing with cluster and cage sizes. , 2007, Physical chemistry chemical physics : PCCP.

[2]  Marilyn M. Olmstead,et al.  Isolation and Structural Characterization of the Endohedral Fullerene Sc3N@C78 , 2001 .

[3]  Shangfeng Yang,et al.  Charged states of Sc3N@C68: an in situ spectroelectrochemical study of the radical cation and radical anion of a non-IPR fullerene. , 2008, The journal of physical chemistry. A.

[4]  Takeshi Akasaka,et al.  Endohedral metal atoms in pristine and functionalized fullerene cages. , 2010, Accounts of chemical research.

[5]  Lothar Dunsch,et al.  Violating the isolated pentagon rule (IPR): the endohedral non-IPR C70 cage of Sc3N@C70. , 2007, Angewandte Chemie.

[6]  B. Delley.  An all‐electron numerical method for solving the local density functional for polyatomic molecules , 1990 .

[7]  S. Nagase,et al.  La@C72 having a non-IPR carbon cage. , 2006, Journal of the American Chemical Society.

[8]  Yuan‐Zhi Tan,et al.  The stabilization of fused-pentagon fullerene molecules. , 2009, Nature chemistry.

[9]  L. Echegoyen,et al.  Bingel-Hirsch reactions on non-IPR Gd3N@C2n (2n = 82 and 84). , 2010, The Journal of organic chemistry.

[10]  Matthias Krause,et al.  C78 cage isomerism defined by trimetallic nitride cluster size: a computational and vibrational spectroscopic study. , 2007, The journal of physical chemistry. B.

[11]  J. Campanera,et al.  Exohedral reactivity of trimetallic nitride template (TNT) endohedral metallofullerenes. , 2006, The Journal of organic chemistry.

[12]  Luis Echegoyen,et al.  Chemical, electrochemical, and structural properties of endohedral metallofullerenes. , 2009, Angewandte Chemie.

[13]  S. Nagase,et al.  Spectroscopic and theoretical study of endohedral dimetallofullerene having a non-IPR fullerene cage: Ce2@C72. , 2008, The journal of physical chemistry. A.

[14]  Tianming Zuo,et al.  New egg-shaped fullerenes: non-isolated pentagon structures of Tm3N@C(s)(51 365)-C84 and Gd3N@C(s)(51 365)-C84. , 2008, Chemical communications.

[15]  H. Gibson,et al.  Synthesis and Characterization of a Non-IPR Fullerene Derivative : SC3N@C68[C(COOC2H5 )2] , 2008 .

[16]  Xin Lu,et al.  Isolation and characterization of Sc2C2@C68: a metal-carbide endofullerene with a non-IPR carbon cage. , 2006, Angewandte Chemie.

[17]  E. Hajdu,et al.  Materials science: A stable non-classical metallofullerene family , 2000, Nature.

[18]  Burke,et al.  Generalized Gradient Approximation Made Simple. , 1996, Physical review letters.

[19]  Tianming Zuo,et al.  Tb3N@C84: an improbable, egg-shaped endohedral fullerene that violates the isolated pentagon rule. , 2006, Journal of the American Chemical Society.

[20]  Yuji Kobayashi,et al.  Materials science: C66 fullerene encaging a scandium dimer , 2000, Nature.

[21]  Shangfeng Yang,et al.  Metal nitride cluster fullerenes: their current state and future prospects. , 2007, Small.

[22]  Hisanori Shinohara,et al.  Structure of a missing-caged metallofullerene: La2@C72. , 2003, Journal of the American Chemical Society.

[23]  Tianming Zuo,et al.  89Y and 13C NMR cluster and carbon cage studies of an yttrium metallofullerene family, Y3N@C(2n) (n = 40-43). , 2009, Journal of the American Chemical Society.

[24]  Shangfeng Yang,et al.  Charge-induced reversible rearrangement of endohedral fullerenes: electrochemistry of tridysprosium nitride clusterfullerenes Dy3N@C2n (2n=78, 80). , 2006, Chemistry.

[25]  Lothar Dunsch,et al.  The role of an asymmetric nitride cluster on a fullerene cage: the non-IPR endohedral DySc2N@C76. , 2007, The journal of physical chemistry. B.

[26]  Luis Echegoyen,et al.  Large metal ions in a relatively small fullerene cage: the structure of Gd3N@C2(22010)-C78 departs from the isolated pentagon rule. , 2009, Journal of the American Chemical Society.