Home

Citation: 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[J]. Acta Physico-Chimica Sinica, ;2010, 26(01): 149-154. doi: 10.3866/PKU.WHXB20091223 shu

cis-trans Isomerization of Azobenzene Confined inside an Armchair (8,8) Single-Walled Carbon Nanotube

1.
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

Received Date: 26 June 2009
Available Online: 10 November 2009

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.
- Carbon nanotube,
- Azobenzene,
- cis-trans isomerization,
- Potential energy surface,
- Ab initio
1. [1]
  Jia Zhou . Constructing Potential Energy Surface of Water Molecule by Quantum Chemistry and Machine Learning: Introduction to a Comprehensive Computational Chemistry Experiment. University Chemistry, 2024, 39(3): 351-358. doi: 10.3866/PKU.DXHX202309060
2. [2]
  Hailang JIA , Hongcheng LI , Pengcheng JI , Yang TENG , Mingyun GUAN . Preparation and performance of N-doped carbon nanotubes composite Co₃O₄ as oxygen reduction reaction electrocatalysts. Chinese Journal of Inorganic Chemistry, 2024, 40(4): 693-700. doi: 10.11862/CJIC.20230402
3. [3]
  Haihua Yang , Minjie Zhou , Binhong He , Wenyuan Xu , Bing Chen , Enxiang Liang . Synthesis and Electrocatalytic Performance of Iron Phosphide@Carbon Nanotubes as Cathode Material for Zinc-Air Battery: a Comprehensive Undergraduate Chemical Experiment. University Chemistry, 2024, 39(10): 426-432. doi: 10.12461/PKU.DXHX202405100
4. [4]
  Yufang GAO , Nan HOU , Yaning LIANG , Ning LI , Yanting ZHANG , Zelong LI , Xiaofeng LI . Nano-thin layer MCM-22 zeolite: Synthesis and catalytic properties of trimethylbenzene isomerization reaction. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1079-1087. doi: 10.11862/CJIC.20240036
5. [5]
  Xiufang Wang , Donglin Zhao , Kehua Zhang , Xiaojie Song . “Preparation of Carbon Nanotube/SnS₂ Photoanode Materials”: A Comprehensive University Chemistry Experiment. University Chemistry, 2024, 39(4): 157-162. doi: 10.3866/PKU.DXHX202308025
6. [6]
  Yu'ang Liu , Yuechao Wu , Junyu Huang , Tao Wang , Xiaohong Liu , Tianying Yan . Computation of Absolute Electrode Potential of Standard Hydrogen Electrode Using Ab Initio Method. University Chemistry, 2025, 40(3): 215-222. doi: 10.12461/PKU.DXHX202407112
7. [7]
  Shuhong Xiang , Lv Yang , Yingsheng Xu , Guoxin Cao , Hongjian Zhou . Selective electrosorption of Cs(Ⅰ) from high-salinity radioactive wastewater using CNT-interspersed potassium zinc ferrocyanide electrodes. Acta Physico-Chimica Sinica, 2025, 41(9): 100097-0. doi: 10.1016/j.actphy.2025.100097
8. [8]
  Chen Pu , Daijie Deng , Henan Li , Li Xu . Fe_0.64Ni_0.36@Fe₃NiN Core-Shell Nanostructure Encapsulated in N-Doped Carbon Nanotubes for Rechargeable Zinc-Air Batteries with Ultralong Cycle Stability. Acta Physico-Chimica Sinica, 2024, 40(2): 2304021-0. doi: 10.3866/PKU.WHXB202304021
9. [9]
  Jie XIE , Hongnan XU , Jianfeng LIAO , Ruoyu CHEN , Lin SUN , Zhong JIN . Nitrogen-doped 3D graphene-carbon nanotube network for efficient lithium storage. Chinese Journal of Inorganic Chemistry, 2024, 40(10): 1840-1849. doi: 10.11862/CJIC.20240216
10. [10]
  Bowen Yang , Rui Wang , Benjian Xin , Lili Liu , Zhiqiang Niu . C-SnO₂/MWCNTs Composite with Stable Conductive Network for Lithium-based Semi-Solid Flow Batteries. Acta Physico-Chimica Sinica, 2025, 41(2): 2310024-0. doi: 10.3866/PKU.WHXB202310024
11. [11]
  Yongming Guo , Jie Li , Chaoyong Liu . Green Improvement and Educational Design in the Synthesis and Characterization of Silver Nanoparticles. University Chemistry, 2024, 39(3): 258-265. doi: 10.3866/PKU.DXHX202309057
12. [12]
  Zeyu Liu , Wenze Huang , Yang Xiao , Jundong Zhang , Weijin Kong , Peng Wu , Chenzi Zhao , Aibing Chen , Qiang Zhang . Nanocomposite Current Collectors for Anode-Free All-Solid-State Lithium Batteries. Acta Physico-Chimica Sinica, 2024, 40(3): 2305040-0. doi: 10.3866/PKU.WHXB202305040
13. [13]
  Mengfei He , Chao Chen , Yue Tang , Si Meng , Zunfa Wang , Liyu Wang , Jiabao Xing , Xinyu Zhang , Jiahui Huang , Jiangbo Lu , Hongmei Jing , Xiangyu Liu , Hua Xu . Epitaxial Growth of Nonlayered 2D MnTe Nanosheets with Thickness-Tunable Conduction for p-Type Field Effect Transistor and Superior Contact Electrode. Acta Physico-Chimica Sinica, 2025, 41(2): 2310029-0. doi: 10.3866/PKU.WHXB202310029
14. [14]
  Guangming YIN , Huaiyao WANG , Jianhua ZHENG , Xinyue DONG , Jian LI , Yi'nan SUN , Yiming GAO , Bingbing WANG . Preparation and photocatalytic degradation performance of Ag/protonated g-C₃N₄ nanorod materials. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1491-1500. doi: 10.11862/CJIC.20240086
15. [15]
  Yinyin Qian , Rui Xu . Utilizing VESTA Software in the Context of Material Chemistry: Analyzing Twin Crystal Nanostructures in Indium Antimonide. University Chemistry, 2024, 39(3): 103-107. doi: 10.3866/PKU.DXHX202307051
16. [16]
  Shiyang He , Dandan Chu , Zhixin Pang , Yuhang Du , Jiayi Wang , Yuhong Chen , Yumeng Su , Jianhua Qin , Xiangrong Pan , Zhan Zhou , Jingguo Li , Lufang Ma , Chaoliang Tan . Pt Single-Atom-Functionalized 2D Al-TCPP MOF Nanosheets for Enhanced Photodynamic Antimicrobial Therapy. Acta Physico-Chimica Sinica, 2025, 41(5): 100046-0. doi: 10.1016/j.actphy.2025.100046
17. [17]
  Jianquan Liu , Xiangshan Wang . Teaching Design and Practice of Naming Rules for Circular Isomer Configuration under the Guidance of Information Literacy. University Chemistry, 2025, 40(7): 352-358. doi: 10.12461/PKU.DXHX202409082
18. [18]
  Hongsheng Tang , Yonghe Zhang , Dexiang Wang , Xiaohui Ning , Tianlong Zhang , Yan Li , Hua Li . A Wonderful Journey through the Kingdom of Hazardous Chemicals. University Chemistry, 2024, 39(9): 196-202. doi: 10.12461/PKU.DXHX202403098
19. [19]
  Zhuoming Liang , Ming Chen , Zhiwen Zheng , Kai Chen . Multidimensional Studies on Ketone-Enol Tautomerism of 1,3-Diketones By ¹H NMR. University Chemistry, 2024, 39(7): 361-367. doi: 10.3866/PKU.DXHX202311029
20. [20]
  Conghao Shi , Ranran Wang , Juli Jiang , Leyong Wang . The Illustration on Stereoisomers of Macrocycles Containing Multiple Chiral Centers via Tröger Base-based Macrocycles. University Chemistry, 2024, 39(7): 394-397. doi: 10.3866/PKU.DXHX202311034

Get Citation

PDF

XML

Metrics

PDF Downloads(1506)
Abstract views(3612)
HTML views(51)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142

Address：Zhongguancun North First Street 2,100190 Beijing, PR China Tel: +86-010-82449177-888

DownLoad: Full-Size Img PowerPoint

Return