Computational synthesis of C60 cyano- and azopolyderivatives

被引：0
作者：
Elena F. Sheka
机构：
[1] Peoples’ Friendship University of Russia,
来源：
Journal of Molecular Modeling | 2012年 / 18卷
关键词：
Cyano and hydrocyano C; fullerenes; C; fulleroaziridines; C; chlorides; Quantum chemistry; Unrestricted broken symmetry approach; Atom chemical susceptibility; Computational synthesis;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
The cyanation of C60 to C60(CN)18 and the aziridination of C60 to C60(NH)9 were studied by an unrestricted broken spin symmetry Hartree–Fock approach implemented in semiempirical codes based on the AM1 technique. The calculations focused on the successive addition of CN and NH moieties to the fullerene cage following the identification of the target cage atoms as those with the highest atomic chemical susceptibilities calculated at each step. The results obtained were analyzed from the viewpoint of the parallelism between these derivatives as well as C60 fluorides and hydrides. The difference between the first-stage C60 chlorination and other sterically free processes is discussed.
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页码：1409 / 1420
页数：11
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  • [1] Sheka EF(2010)Step-wise computational synthesis of fullerene C60 derivatives. Fluorinated fullerenes C60F2 J Exp Theor Phys 111 395-412
  • [2] Keshavarz KM(1995)Cyanodihydrofullerenes and dicyanodihydrofullerene: the first polar solid based on C60 J Am Chem Soc 117 11371-11372
  • [3] Knight B(2006)Acidity and electronegativity enhancement of C60 derivatives through cyano groups Mat Chem 16 3478-3482
  • [4] Srdanov G(2007)Fabrication of new fullerene composite membranes and their application in proton exchange membrane fuel cells Membrane Sci 289 277-283
  • [5] Wudl F(2008)Hydrogen cyano fullerene derivatives as acid for proton conducting membranes Electrochem Soc B 155 1077-1084
  • [6] Jousselme B(2003)First ionic multi-component complex of fullerene C60(CN)2 with Co(II)tetraphenylporphyrin and bis(benzene)chromium Synth Metals 134 133-709
  • [7] Sonmez G(2010)[C60(CN)5]−: a remarkably stable [60]fullerene anion Eur J Org Chem 17 3265-3268
  • [8] Wudl FJ(2007)Chemical susceptibility of fullerenes in view of Hartree–Fock approach Int J Quantum Chem 107 2803-2816
  • [9] Wang HB(2011)Continuous symmetry of C60 fullerene and its derivatives J Phys Chem A 115 3480-3490
  • [10] DeSousa R(1995)Synthesis of 1,2-(2,3-dihydro-1H-azirino)-[60]fullerene, the parent fulleroaziridine Tetrahedron Lett 36 2957-2958
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