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Acta Phys. -Chim. Sin.  2010, Vol. 26 Issue (01): 149-154    DOI: 10.3866/PKU.WHXB20091223
QUANTUM CHEMISTRY AND COMPUTATION CHEMISTRY     
cis-trans Isomerization of Azobenzene Confined inside an Armchair (8,8) Single-Walled Carbon Nanotube
WANG Luo-Xin, YI Chang-Hai, ZOU Han-Tao, XU Jie, XU Wei-Lin
Key Laboratory of Green Processing and Functional Textiles of New Textile Materials, Ministry of Education, Wuhan University of Science and Engineering, Wuhan 430073, P. R. China
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Abstract  

Molecular structures, electronic spectra, and the thermal trans-cis isomerization of azobezene (AB) confined inside an armchair (8,8) single-walled carbon nanotube (CNT(8,8)) were calculated at the ONIOM(B3LYP/6-31+G*:UFF) level.We found that the entrance of azobenzene into CNT(8,8) was exothermic. The geometric parameters of azobenzene were not evidently affected by its confinement in CNT(8,8). Rotation of the phenyl rings was found to occur around the CN bond to some extent for both trans-and cis-azobenzene, which resulted in a twist configuration for the confined trans-azobenzene. The relative energy between the cis-and trans-azobenzene confined inside the CNT (8,8) increased by ca 8.1 kJ·mol-1 with respect to the case of the isolated azobenzene, suggesting that the relative thermal stability of the isomers of azobenzene is affected by their confinement in CNT(8,8). Electronic spectrum calculations showed that the lowest three singlet excitation energies of the confined azobenzene were blue-shifted by 1-5 nm in comparison to those of isolated azobenzene. By analyzing the potential energy surfaces, we found that the confinement in CNT(8,8) resulted in the increase in the activation barrier of the trans-to-cis isomerization of azobenzene but had little influence on the barrier of cis-to-trans backward reaction, which means that the confinement in CNT(8,8) restrained the trans-to-cis isomerization of azobenzene. The trans-cis isomerization process of the confined azobenzene mainly involved the bending of the CNN bond angle.



Key wordsCarbon nanotube      Azobenzene      cis-trans isomerization      Potential energy surface      Ab initio     
Received: 26 June 2009      Published: 10 November 2009
MSC2000:  O641  
Corresponding Authors: WANG Luo-Xin     E-mail: wanglx@wuse.edu.cn
Cite this article:

WANG Luo-Xin, YI Chang-Hai, ZOU Han-Tao, XU Jie, XU Wei-Lin. cis-trans Isomerization of Azobenzene Confined inside an Armchair (8,8) Single-Walled Carbon Nanotube. Acta Phys. -Chim. Sin., 2010, 26(01): 149-154.

URL:

http://www.whxb.pku.edu.cn/10.3866/PKU.WHXB20091223     OR     http://www.whxb.pku.edu.cn/Y2010/V26/I01/149

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