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Theoretical Study for Structures and Spectroscopic Properties of C60(CH2)nOH (n=0~2) and C60(OH)2
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 Title & Authors
Theoretical Study for Structures and Spectroscopic Properties of C60(CH2)nOH (n=0~2) and C60(OH)2
Lee, Ju-Young; Kim, Seung-Joon;
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The possible minimum structures of (n=0~2) and have been optimized using density functional theory (DFT) with the 6-311G (d,f) basis set. The harmonic vibrational frequencies and IR intensities are also determined to confirm that all the optimized geometries are true minima. Also zero-point vibrational energies (ZPVE) have been considered to predict the binding energies. The predicted binding energy of is about 10 kcal/mol more stable than the binding energy of .
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Kroto, H. W.; Health, J. R.; O'Brien, S. C.; Curl, R. F.; Smalley, R. E. Nature 1985, 318(6042), 162. crossref(new window)

Murata, Y.; Murata, M.; Komatsu K. J. Am. Chem. Soc. 2003, 125, 7152. crossref(new window)

Friedman, S. H.; Ganapathi, P. S.; Rubin, Y.; Kenyon, G. L. J. Med. Chem. 1998, 41, 2442. crossref(new window)

Chen, H. C.; Yu, C.; Veng, T. H.; Chen, S.; Huang, K. J.; Chiang, L. Y. Toxicol. Pathol. 1998, 26, 143. crossref(new window)

Miyata, N.; Yamakoshi, Y. In Fullerenes: Recent AdVances in the Chemistry and Physics of Fullerenes and Related Materials; Kadish, K. M., Ruoff, R. S., Eds.; The Electrochemical Society: Pennington, NJ, 1995; Vol. 5, p 345.

Chiang, L. Y.; Upasani, R. B.; Swirczewsky, J. W.; Soled, S. J. Am. Chem. Soc. 1992, 114, 10154. crossref(new window)

Chiang, L. Y.; Swirczewsky, J. W.; Hsu, C. S.; Chowdhury, S. K.; Cameron, S.; Creegan, K. J. Chem. Soc., Chem. Commun. 1992, 1791.

Chiang, L. Y.; Upasani, R. B.; Swirczewsky, J. W.; Soled, S. J. Am. Chem. Soc. 1993, 115, 5453. crossref(new window)

Chiang, L. Y.; Wang, L. Y.; Swirczewski, J. W. J. Org. Chem. 1994, 59, 3960. crossref(new window)

Chiang, L. Y.; Bhonsle, J. B.; Wang, L. Y.; Shu, S. F.; Chang, T. M.; Hwu, J. R. Tetrahedron 1996, 52, 4963. crossref(new window)

Chen, B. H.; Huang, J. P.; Wang, L. Y.; Shiea, J.; Chen, T. L.; Chiang, L. Y. J. Chem. Soc. Perkin Trans. 1998, 1, 1171.

Lai, H. S.; Chen, W. J.; Chiang, L. Y. World J. Surg. 2000, 24, 450. crossref(new window)

Hinokuma, K.; Ata, M. Chem. Phys. Lett. 2001, 341, 442. crossref(new window)

Li, Y. M.; Hinokuma, K. Solid State Ionics 2002, 150, 309. crossref(new window)

Rincon, M. E.; Hu, H.; Campos, J.; Ruiz-Garcia, J. J. Phys. Chem. B 2003, 107, 4111. crossref(new window)

Meier, M. S.; Kiegiel, J. Org. Lett. 2001, 3, 1717. crossref(new window)

Xing, G.; Zhang, J.; Zhao, Y.; Tang, J.; Zhang, B.; Gao, X.; Yuan, H.; Qu, L.; Cao, W.; Chai, Z.; Ibrahim, K.; Su, R. J. Phys. Chem. B 2004, 108, 11473. crossref(new window)

Wang, B.-C.; Cheng, C.-Y. J. Mol. Struct. (Theochem) 1997, 391, 179. crossref(new window)

Rodriguez-Zavala, J. G.; Guirado-López. R. A. J. Phys. Chem. A 2006, 30, 9459.

Fileti, E. E.; Rivelino, R. Chem. Phys. Lett. 2009, 467, 339. crossref(new window)

Jung, D.-J.; Kim, K.-I; Seong, M.-K.; Choi, S.-H. J. Appl. Polym. Sci. 2011, 122, 1785. crossref(new window)

Becke, A. D. J. Chem. Phys. 1993, 98, 5648. crossref(new window)

Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. 1988, B37, 785.

Frisch, M. J.; et al. GAUSSIAN 03, revision A; Gaussian, Inc.: Pittsburgh, PA, 2003.