Home

Citation: Zhang Qi-Yuan, Yan Ji-Min, Zhang Da-Ren. Investigation on the Structure of Electronic Energy Bands of Polydiacetylenes[J]. Acta Physico-Chimica Sinica, ;1993, 9(02): 256-262. doi: 10.3866/PKU.WHXB19930222 shu

Investigation on the Structure of Electronic Energy Bands of Polydiacetylenes

1.
Institute of Chemistry, Academia Sinica, Beijing 100080; Center of Eco-Environmeat, Academia Sinica, Beijing 100083

Received Date: 30 September 1991
Available Online: 15 April 1993

The influences of the side phenyls (PHs) on the electronic energy band-structure of polydiaeetylenes have been studied by quantum-chemical EHCO-ASED method. When the backbone are changed from polybutatriene(PBT) to polydiacetylene(PDA), the band widths △E_(HO) and △E_(LU) decrease montonically from those of PBT to PDA, but the energy gap decreases from E_g(PBT)=0.43 eV to the minimum E_g(MIN)=0.11 eV firstly, and then increases to E_g(PDA)=1.43 eV (Table 2). Corresponding to the minimum, there is a symmetry inversion for HOCO and LUCO (Table 3). When PHs are coplanar with the backbone (PBT-PH1 and PDA-PH1), they will take part in the conjugation of the system to a certain extent (Table 5), and cause: (I) energy gaps E_g (PBT-PH1) and E_g(PDA-PH1) to change to 56% of E_g(PBT) and 76% of E_g(PDA) respectively (Table 4); (II) the band widths, both ΔE_(HO) and ΔE_(LU) for PBT-PH1 and PDA PH1, to decrease to 40—50% of those of PBT and PDA respectively (Table 4). When PHs are perpendicular to the plane of the backbone (PBT-PH2 and PDA-PH_2), the influences of PHs on the band structure are limitted (Table 4). According to the results and the discussions in this paper, it is shown that the intrinsic semiconductor characteristic of polydiacetylenes is hard to be improved obviously by the side group.
- Polydiacetylenes; Structure of electronic energy bands; Organic semiconductor; EHCO-ASED
1. [1]
  Jingjing QING , Fan HE , Zhihui LIU , Shuaipeng HOU , Ya LIU , Yifan JIANG , Mengting TAN , Lifang HE , Fuxing ZHANG , Xiaoming ZHU . Synthesis, structure, and anticancer activity of two complexes of dimethylglyoxime organotin. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1301-1308. doi: 10.11862/CJIC.20240003
2. [2]
  Xiaoling LUO , Pintian ZOU , Xiaoyan WANG , Zheng LIU , Xiangfei KONG , Qun TANG , Sheng WANG . Synthesis, crystal structures, and properties of lanthanide metal-organic frameworks based on 2, 5-dibromoterephthalic acid ligand. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1143-1150. doi: 10.11862/CJIC.20230271
3. [3]
  Lewang Yuan , Yaoyao Peng , Zong-Jie Guan , Yu Fang . Insights into the development of 2D covalent organic frameworks as photocatalysts in organic synthesis. Acta Physico-Chimica Sinica, 2025, 41(8): 100086-0. doi: 10.1016/j.actphy.2025.100086
4. [4]
  Ran HUO , Zhaohui ZHANG , Xi SU , Long CHEN . Research progress on multivariate two dimensional conjugated metal organic frameworks. Chinese Journal of Inorganic Chemistry, 2024, 40(11): 2063-2074. doi: 10.11862/CJIC.20240195
5. [5]
  Tianyun Chen , Ruilin Xiao , Xinsheng Gu , Yunyi Shao , Qiujun Lu . Synthesis, Crystal Structure, and Mechanoluminescence Properties of Lanthanide-Based Organometallic Complexes. University Chemistry, 2024, 39(5): 363-370. doi: 10.3866/PKU.DXHX202312017
6. [6]
  Xiaogang YANG , Xinya ZHANG , Jing LI , Huilin WANG , Min LI , Xiaotian WEI , Xinci WU , Lufang MA . Synthesis, structure, and photoelectric properties of Zinc(Ⅱ)-triphenylamine based metal-organic framework. Chinese Journal of Inorganic Chemistry, 2025, 41(10): 2078-2086. doi: 10.11862/CJIC.20250167
7. [7]
  Lin′an CAO , Dengyue MA , Gang XU . Research advances in electrically conductive metal-organic frameworks-based electrochemical sensors. Chinese Journal of Inorganic Chemistry, 2025, 41(10): 1953-1972. doi: 10.11862/CJIC.20250160
8. [8]
  Wei HE , Jing XI , Tianpei HE , Na CHEN , Quan YUAN . Application of solar-driven inorganic semiconductor-microbe hybrids in carbon dioxide fixation and biomanufacturing. Chinese Journal of Inorganic Chemistry, 2025, 41(1): 35-44. doi: 10.11862/CJIC.20240364
9. [9]
  Jianding LI , Junyang FENG , Huimin REN , Gang LI . Proton conductive properties of a Hf(Ⅳ)-based metal-organic framework built by 2,5-dibromophenyl-4,6-dicarboxylic acid. Chinese Journal of Inorganic Chemistry, 2025, 41(6): 1094-1100. doi: 10.11862/CJIC.20240464
10. [10]
  Zhi FANG , Liang SUN , Mingze ZHENG , Wenhao SHENG , Hongliang HUANG , Chongli ZHONG . An aluminum-based metal-organic framework with slit pores for the efficient separation and recovery of electronic specialty gas C₃F₈. Chinese Journal of Inorganic Chemistry, 2025, 41(10): 2054-2062. doi: 10.11862/CJIC.20250096
11. [11]
  Yinwu Su , Xuanwen Zheng , Jianghui Du , Boda Li , Tao Wang , Zhiyan Huang . Green Synthesis of 1,3-Dibromoacetone Using Halogen Exchange Method: Recommending a Basic Organic Synthesis Teaching Experiment. University Chemistry, 2024, 39(5): 307-314. doi: 10.3866/PKU.DXHX202311092
12. [12]
  Yongzhi LI , Han ZHANG , Gangding WANG , Yanwei SUI , Lei HOU , Yaoyu WANG . A two-dimensional metal-organic framework for the determination of nitrofurantoin and nitrofurazone in aqueous solution. Chinese Journal of Inorganic Chemistry, 2025, 41(2): 245-253. doi: 10.11862/CJIC.20240307
13. [13]
  Xinxin YU , Yongxing LIU , Xiaohong YI , Miao CHANG , Fei WANG , Peng WANG , Chongchen WANG . Photocatalytic peroxydisulfate activation for degrading organic pollutants over the zero-valent iron recovered from subway tunnels. Chinese Journal of Inorganic Chemistry, 2025, 41(5): 864-876. doi: 10.11862/CJIC.20240438
14. [14]
  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
15. [15]
  Bizhu Shao , Huijun Dong , Yunnan Gong , Jianhua Mei , Fengshi Cai , Jinbiao Liu , Dichang Zhong , Tongbu Lu . Metal-Organic Framework-Derived Nickel Nanoparticles for Efficient CO₂ Electroreduction in Wide Potential Windows. Acta Physico-Chimica Sinica, 2024, 40(4): 2305026-0. doi: 10.3866/PKU.WHXB202305026
16. [16]
  Yan Kong , Wei Wei , Lekai Xu , Chen Chen . Electrochemical Synthesis of Organonitrogen Compounds from N-integrated CO₂ Reduction Reaction. Acta Physico-Chimica Sinica, 2024, 40(8): 2307049-0. doi: 10.3866/PKU.WHXB202307049
17. [17]
  Yaofeng Yuan , Keyin Ye , Chunfa Xu , Hong Yan , Yuanming Li . Fostering an International Perspective in Postgraduate Student Teaching: A Case Study of the Organic Structure Analysis Course. University Chemistry, 2024, 39(6): 145-150. doi: 10.3866/PKU.DXHX202402024
18. [18]
  Yi DING , Peiyu LIAO , Jianhua JIA , Mingliang TONG . Structure and photoluminescence modulation of silver(Ⅰ)-tetra(pyridin-4-yl)ethene metal-organic frameworks by substituted benzoates. Chinese Journal of Inorganic Chemistry, 2025, 41(1): 141-148. doi: 10.11862/CJIC.20240393
19. [19]
  Xiaohang JIN , Qi LIU , Jianping LANG . Room‑temperature solid‑state synthesis, structure, and third‑order nonlinear optical properties of phosphine‑ligand‑protected silver thiolate clusters. Chinese Journal of Inorganic Chemistry, 2025, 41(8): 1505-1512. doi: 10.11862/CJIC.20250125
20. [20]
  Min LIU , Huapeng RUAN , Zhongtao FENG , Xue DONG , Haiyan CUI , Xinping WANG . Neutral boron-containing radical dimers. Chinese Journal of Inorganic Chemistry, 2025, 41(1): 123-130. doi: 10.11862/CJIC.20240362

Get Citation

PDF

XML

Metrics

PDF Downloads(2324)
Abstract views(3170)
HTML views(16)

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