Structural and electron properties of the highest epoxygenated fullerene C60O30, a DFT study

Journal of Molecular Graphics and Modelling

Volumn 26, Issue 1, 2007, Pages 336-341

  Ren, Xiao Yuan ^a   Liu, Zi Yang ^b  

^a ZHEJIANG SCI TECH UNIVERSITY   (China)

^b ZHEJIANG UNIVERSITY   (China)

Author keywords

Electronic spectrum; Epoxygenated fullerene; Quantum chemistry

Indexed keywords

CRYSTAL SYMMETRY; DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; HARMONIC ANALYSIS; MOLECULAR STRUCTURE; MOLECULAR VIBRATIONS;

EPOXYGENATED; HARMONIC VIBRATIONAL FREQUENCIES; HARTREE-FOCK; NONPOLAR MOLECULE;

FULLERENES;

CARBON; EPOXIDE; FULLERENE; OXYGEN;

AB INITIO CALCULATION; ARTICLE; CALCULATION; CHEMICAL REACTION; DENSITY FUNCTIONAL THEORY; ELECTRON TRANSPORT; ENERGY; OXYGENATION; PRIORITY JOURNAL; QUANTUM CHEMISTRY; REACTION ANALYSIS; SPECTRUM; VIBRATION;

COMPUTER SIMULATION; ELECTROSTATICS; EPOXY COMPOUNDS; FULLERENES; MODELS, MOLECULAR; THERMODYNAMICS;

IPS;

EID: 34250860113     PISSN: 10933263     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jmgm.2006.12.010     Document Type: Article

References (41)

1. 60: a new form of carbon. Nature 347 (1990) 354-358
2. 60O. J. Am. Chem. Soc. 126 (2004) 7350-7358
3. Yang S.-C., and Mieno T. Preparation of oxygenated fullerene thin film for photoelectric devices. Jpn. J. Appl. Phys. Part 1 40 2B (2001) 1067-1069
4. Winkler K., Costa D.A., Balch A.L., and Fawcett W.R. A study of fullerene epoxide electroreduction and electropolymerization processes. J. Phys. Chem. 99 (1995) 17431-17436
5. 119. Chem. Phys. Lett. 267 (1997) 460-466
6. 60 dimers, the first well-characterized species containing fullerene-fullerene bonds. J. Am. Chem. Soc. 117 (1995) 9359-9360
7. 70. Science 252 (1991) 548-551
8. 70. J. Am. Chem. Soc. 113 (1991) 5907-5908
9. 60O, the first fullerene epoxide. J. Am. Chem. Soc. 114 (1992) 1103-1105
10. 60 framework. J. Electroanal. Chem. 314 (1991) 363-370
11. 2. J. Phys. Chem. 99 (1995) 14907-14910
12. 60O. J. Am. Chem. Soc. 123 (2001) 9720-9721
13. Murray R.W., and Iyyanar K. Oxidation of [60] fullerene by the methyltrioxorhenium-hydrogen peroxide system. Tetrahedron Lett. 38 (1997) 335-338
14. 2. J. Am. Chem. Soc. 117 (1995) 8926-8932
15. 2. J. Am. Chem. Soc. 122 (2000) 11473-11479
16. 3v symmetry. J. Org. Chem. 67 (2002) 1696-1698
17. 60O: unexpected ground state geometry. Chem. Phys. Lett. 195 (1992) 221-224
18. 2 calculated by a damped molecular dynamics optimization scheme. Chem. Phys. Lett. 201 (1993) 321-325
19. Slanina Z., Stobinski L., Tomasik P., Lin H.M., and Adamowicz L. Quantum-chemical model evaluations of thermodynamics and kinetics of oxygen atom additions to narrow nanotubes. J. Nanosci. Nanotechnol. 3 (2003) 193-198
20. 60X. J. Phys. Chem. A 106 (2002) 9284-9289
21. n (n = 2, 3). Int. J. Quant. Chem. 76 (2000) 23-43
22. - formed by corona discharge ionization in the gas phase. Chem. Phys. Lett. 384 (2004) 283-287
23. Frisch M.J., et al. Gaussian 03, Revision C.02 (2004), Gaussian, Inc., Wallingford, CT
24. 60. Nature 353 (1991) 147-149
25. 60 as predicted by second-order (MP2) perturbation theory. Chem. Phys. Lett. 181 (1991) 497-500
26. 58, where is the S atom situated?. J. Chem. Phys. 122 (2005) 034306
27. 60 cage. J. Mol. Struct. (THEOCHEM) 710 (2004) 175-178
28. 60. Struct. Chem. 16 (2005) 567-570
29. + studied by mass spectrometry and molecular orbital calculation. J. Mol. Struct. (THEOCHEM) 686 (2004) 43-46
30. 60 with the plasmas of trimethylsilyl ethers and ab initio study on the structures. J. Mol. Struct. (THEOCHEM) 664 (2003) 247-254
31. Fukui K., Yonezawa T., and Shingu H. A Molecular orbital theory of reactivity in aromatic hydrocarbons. J. Chem. Phys. 20 (1952) 722-725
32. Fukui K. Recognition of stereochemical paths by orbital interaction. Acc. Chem. Res. 4 (1971) 57-64
33. 70. Chem. Phys. Lett. 181 (1991) 105-111
34. Liu X., Schmalz T.G., and Klein D.J. Favorable structures for higher fullerenes. Chem. Phys. Lett. 188 (1992) 550-554
35. Diener M.D., and Alford J.M. Isolation and properties of small-bandgap fullerenes. Nature 393 (1998) 668-671
36. Hess Jr. B.A., and Schaad L.J. Hueckel molecular orbital. pi. Resonance energies. Benzenoid hydrocarbons. J. Am. Chem. Soc. 93 (1971) 2413-2416
37. Haddon R.C., and Fukunaga T. Unified theory of the thermodynamic and kinetic criteria of aromatic character in the [4n + 2] annulenes. Tetrahedron Lett. 21 (1980) 1191-1192
38. Schmalz T.G., Seitz W.A., Klein D.J., and Hite G.E. Elemental carbon cages. J. Am. Chem. Soc. 110 (1988) 1113-1127
39. Zhou Z., and Parr R.G. New measures of aromaticity: absolute hardness and relative hardness. J. Am. Chem. Soc. 111 (1989) 7371-7379
40. 60O. J. Chem. Phys. 102 (1995) 540-543
41. 119. J. Chem. Phys. 110 (1999) 11768-11778