Theoretical Study for Structures and Spectroscopic Properties of C60(CH2)nOH (n=0~2) and C60(OH)2 


Vol. 55,  No. 6, pp. 905-911, Dec.  2011
10.5012/jkcs.2011.55.6.905


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  Abstract

The possible minimum structures of C60(CH2)nOH (n=0~2) and C60(OH)2 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 C60CH2OH is about 10 kcal/mol more stable than the binding energy of C60OH.

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  Cite this article

[IEEE Style]

J. Y. Lee and S. J. Kim, "Theoretical Study for Structures and Spectroscopic Properties of C60(CH2)nOH (n=0~2) and C60(OH)2," Journal of the Korean Chemical Society, vol. 55, no. 6, pp. 905-911, 2011. DOI: 10.5012/jkcs.2011.55.6.905.

[ACM Style]

Ju Young Lee and Seung Joon Kim. 2011. Theoretical Study for Structures and Spectroscopic Properties of C60(CH2)nOH (n=0~2) and C60(OH)2. Journal of the Korean Chemical Society, 55, 6, (2011), 905-911. DOI: 10.5012/jkcs.2011.55.6.905.

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ISSN(Print) 1017-2548
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