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Journal of the Korean Chemical Society (JKCS)

ISSN 1017-2548(Print)
ISSN 2234-8530(Online)
Volume 55, Number 6
JKCSEZ 55(6)
December 20, 2011 

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

C60(CH2)nOH (n=0~2)와 C60(OH)2의 분자구조 및 분광학적 성질에 관한 이론 연구
Author
Ju Young Lee, Seung Joon Kim*

이주영, 김승준*
Keywords
C60(CH2)nOH, C60(OH)2, DFT, Binding energy
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.
Page
905 - 911
Full Text
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