Please wait a minute...
Acta Physico-Chimica Sinica  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
Download:   PDF(1960KB) Export: BibTeX | EndNote (RIS)      

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 Physico-Chimica Sinica, 2010, 26(01): 149-154.

URL:

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

[1] XIANG Xin-Ran, WAN Xiao-Mei, SUO Hong-Bo, HU Yi. Study of Surface Modifications of Multiwalled Carbon Nanotubes by Functionalized Ionic Liquid to Immobilize Candida antarctic lipase B[J]. Acta Physico-Chimica Sinica, 2018, 34(1): 99-107.
[2] YU Jing-Hua, LI Wen-Wen, ZHU Hong. Effect of the Diameter of Carbon Nanotubes Supporting Platinum Nanoparticles on the Electrocatalytic Oxygen Reduction[J]. Acta Physico-Chimica Sinica, 2017, 33(9): 1838-1845.
[3] GU Ze-Yu, GAO Song, HUANG Hao, JIN Xiao-Zhe, WU Ai-Min, CAO Guo-Zhong. Electrochemical Behavior of MWCNT-Constraint SnS2 Nanostructure as the Anode for Lithium-Ion Batteries[J]. Acta Physico-Chimica Sinica, 2017, 33(6): 1197-1204.
[4] LIU Dan-Yang, WANG Wan-Luo, XU Shou-Hong, LIU Hong-Lai. Photo-Responsivity of Azobenzene-Containing Glycolipid within Liquid-Gas Interface[J]. Acta Physico-Chimica Sinica, 2017, 33(4): 836-844.
[5] SUN Jin, DING Zong-Ling, YU Yuan-Qin, LI Guang. Absorption Spectra of Azobenzene Molecules on Au Nanoparticle Surface[J]. Acta Physico-Chimica Sinica, 2017, 33(11): 2199-2206.
[6] XIA Ji-Ye, DONG Guo-Dong, TIAN Bo-Yuan, YAN Qiu-Ping, HAN Jie, QIU Song, LI Qing-Wen, LIANG Xue-Lei, PENG Lian-Mao. Contact Resistance Effects in Carbon Nanotube Thin Film Transistors[J]. Acta Physico-Chimica Sinica, 2016, 32(4): 1029-1035.
[7] LI Qing, YANG Deng-Feng, WANG Jian-Hua, WU Qi, LIU Qing-Zhi. Biomimetic Modification and Desalination Behavior of (15,15) Carbon Nanotubes with a Diameter Larger than 2 nm[J]. Acta Physico-Chimica Sinica, 2016, 32(3): 691-700.
[8] ZHANG Tian-Lei, YANG Chen, FENG Xu-Kai, WANG Zhu-Qing, WANG Rui, LIU Qiu-Li, ZHANG Peng, WANG Wen-Liang. Theoretical Study on the Atmospheric Reaction of HS with HO2: Mechanism and Rate Constants of the Major Channel[J]. Acta Physico-Chimica Sinica, 2016, 32(3): 701-710.
[9] SUN Hao-Yu, PU Jin-Huan, TANG Gui-Hua. High-Performance Thermogalvanic Cell Based on Organic Nanofluids[J]. Acta Physico-Chimica Sinica, 2016, 32(10): 2555-2562.
[10] XIA Kai-Lun, JIAN Mu-Qiang, ZHANG Ying-Ying. Advances inWearable and Flexible Conductors Based on Nanocarbon Materials[J]. Acta Physico-Chimica Sinica, 2016, 32(10): 2427-2446.
[11] SU Neil-Qiang, CHEN Jun, XU Xin, ZHANG Dong-H.. Quantum Reaction Dynamics Based on a New Generation Density Functional and Neural Network Potential Energy Surfaces[J]. Acta Physico-Chimica Sinica, 2016, 32(1): 119-130.
[12] GUO Qing, ZHOU Chuan-Yao, MA Zhi-Bo, REN Ze-Feng, FAN Hong-Jun, YANG Xue-Ming. Fundamental Processes in Surface Photocatalysis on TiO2[J]. Acta Physico-Chimica Sinica, 2016, 32(1): 28-47.
[13] YANG Li-Jiang, GAO Yi-Qin. Molecular Dynamic Simulations of the Effects of Trimethylamine- N-oxide/Urea Mixture on the Hydration of Single-Walled Carbon Nanotube Interiors[J]. Acta Physico-Chimica Sinica, 2016, 32(1): 313-320.
[14] GU Ze-Xing, TU Chang-Neng, WANG Yun, YANG Ji-Jun, LIU Ning, LIAO Jia-Li, YANG Yuan-You, TANG Jun. Preparation of Carbon Aerogels and Adsorption of Uranium(VI) from Aqueous Solution[J]. Acta Physico-Chimica Sinica, 2015, 31(Suppl): 95-100.
[15] ZHANG Jie, DOU Mei-Ling, WANG Feng, LIU Jing-Jun, LI Zhi-Lin, JI Jing, SONG Ye. Synthesis of PDDA-Decorating MWCNTs Supported Pt Electrocatalysts and Catalytic Properties for Oxygen Reduction Reaction in Alkaline Medium[J]. Acta Physico-Chimica Sinica, 2015, 31(9): 1727-1732.