Home

Citation:

Yan Jimin, Zhao Jianguo

. ELECTRONIC STRUCTURE OF THE PORPHIN DIMER[J]. Acta Physico-Chimica Sinica, ;1986, 2(06): 541-548. doi: 10.3866/PKU.WHXB19860610 shu

ELECTRONIC STRUCTURE OF THE PORPHIN DIMER

Yan Jimin ,
Zhao Jianguo

1.
Institule of Chemistry; Academia Sinica; Beijing

Received Date: 29 March 1985
Available Online: 15 December 1986

The electronic structures of the porphin and its dimer have been calculated by EHMO.From the differential charge distribution in the porphin dimer it has been shown that the porphin molecule belongs to the amphoteric electron donor-aceeptor in its dimer, having steady donor centers and acceptor centers. The system has minimum energy at the orientation angle ψ=45°. 4-fold barriers should be overcome when two monomers rotate each other. The barrier is ～0.09 eV. The degenerate perturbation theory has been expanded to deal with the dimer system, and according to this result the energy level corespondence between the monomer and the dimer has been explained quantitatively. It has been shown that the cause of the interaction is the charge transfer between the donor center and the acceptor center in the dimer.
The model for calculation is shown in Fig.1. The frontier orbitals and those nearby them are all π ones (ref. Table 1), and the difference between the π-π interaction energy and the total energy is less than 10% of the total one. Thereby, we only calculate the π-π interaction for simplicity.
...
1. [1]
  Xincan Zhou , Xueyao Wang , Xiaokang Chen , Di Lan , Yuting Gao , Xiaoxia Wang , Daohao Li , Shuchao Zhang , Lijie Zhang , Guanglei Wu . Charge redistribution on Pd mediated by electronically asymmetric carbon for boosting ethanol oxidation. Acta Physico-Chimica Sinica, 2026, 42(7): 100287-0. doi: 10.1016/j.actphy.2026.100287
2. [2]
  Mingbao Liu , Tian Zhang , Heng Liu , Baoyue Cao , Chengfang Qiao . ds区元素电子结构赋予的特殊物理化学性质及生理作用. University Chemistry, 2026, 41(8): 176-193. doi: 10.12461/PKU.DXHX202507120
3. [3]
  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): 100015-0. doi: 10.3866/PKU.WHXB202310024
4. [4]
  Ximeng CHI , Jianwei WEI , Yunyun WANG , Wenxin DENG , Jiayi DAI , Xu ZHOU . First-principles study of the electronic structure and optical properties of Au and I doped-inorganic lead-free double perovskite Cs₂NaBiCl₆. Chinese Journal of Inorganic Chemistry, 2025, 41(7): 1371-1379. doi: 10.11862/CJIC.20240401
5. [5]
  Linfeng Xiao , Wanlu Ren , Shishi Shen , Mengshan Chen , Runhua Liao , Yingtang Zhou , Xibao Li . Enhancing Photocatalytic Hydrogen Evolution through Electronic Structure and Wettability Adjustment of ZnIn₂S₄/Bi₂O₃ S-Scheme Heterojunction. Acta Physico-Chimica Sinica, 2024, 40(8): 2308036-0. doi: 10.3866/PKU.WHXB202308036
6. [6]
  Ruiyun Liu , Ping Wang , Xuefei Wang , Feng Chen , Huogen Yu . Work-function-engineered Mo 4d electronic structure modulation in Mo₂C MXene cocatalyst for efficient photocatalytic H₂ evolution. Acta Physico-Chimica Sinica, 2025, 41(11): 100137-0. doi: 10.1016/j.actphy.2025.100137
7. [7]
  Liang MA , Honghua ZHANG , Weilu ZHENG , Aoqi YOU , Zhiyong OUYANG , Junjiang CAO . Construction of highly ordered ZIF-8/Au nanocomposite structure arrays and application of surface-enhanced Raman spectroscopy. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1743-1754. doi: 10.11862/CJIC.20240075
8. [8]
  Weihao LI , Fangzhou JIA , Ying SONG , Yunsong XU , Guifeng LU , Xinzhi WANG , Zhongping YAO . Micro/nano hierarchical MoS₂/Ni₃S₂@nickel foam porous composite photothermal material: Preparation and interfacial evaporation performance. Chinese Journal of Inorganic Chemistry, 2026, 42(6): 1190-1202. doi: 10.11862/CJIC.20250365
9. [9]
  Longfei MA , Fang SI , Congjie PAN , Xinhua WANG . Synthesis and crystal structure of extended tetrathiafulvalene derivatives and cupric bromide charge transfer complexes. Chinese Journal of Inorganic Chemistry, 2026, 42(6): 1229-1236. doi: 10.11862/CJIC.20250355
10. [10]
  Yonghui ZHOU , Rujun HUANG , Dongchao YAO , Aiwei ZHANG , Yuhang SUN , Zhujun CHEN , Baisong ZHU , Youxuan ZHENG . Synthesis and photoelectric properties of fluorescence materials with electron donor-acceptor structures based on quinoxaline and pyridinopyrazine, carbazole, and diphenylamine derivatives. Chinese Journal of Inorganic Chemistry, 2024, 40(4): 701-712. doi: 10.11862/CJIC.20230373
11. [11]
  Qiang Huang , Yue Wang , Xuejie Wang , Lyubov G. Bulusheva , Tao Liu . La-Ce双掺杂调控电子结构及离子传输增强Na₄Fe₃(PO₄)₂P₂O₇正极的超快储钠性能. Acta Physico-Chimica Sinica, 2026, 42(11): 100339-. doi: 10.1016/j.actphy.2026.100339
12. [12]
  Peng XU , Shasha WANG , Nannan CHEN , Ao WANG , Dongmei YU . Preparation of three-layer magnetic composite Fe₃O₄@polyacrylic acid@ZiF-8 for efficient removal of malachite green in water. Chinese Journal of Inorganic Chemistry, 2024, 40(3): 544-554. doi: 10.11862/CJIC.20230239
13. [13]
  Hongbo Hou , Qian Yang , Yi Gao , Yang Ou , Zhuang Wang , Shun Yi , Jingfeng He , Li Ma , Fanbin Meng . Progress in supercritical CO₂ foamed polymer composites for electromagnetic protection: from rational structural design to absorption-dominated performance. Acta Physico-Chimica Sinica, 2026, 42(10): 100300-0. doi: 10.1016/j.actphy.2026.100300
14. [14]
  Xiaoqi LAN , Wei LI , Deyi YANG , Hao WANG , Zheng LIU , Rongting GUO , Qizhi CHEN . Preparation and electrochemical performance of “sandwich structured” MXene Ti₃C₂T_x/hollow ZIF-67 sulfur host composites. Chinese Journal of Inorganic Chemistry, 2026, 42(4): 760-772. doi: 10.11862/CJIC.20250273
15. [15]
  Yuqi Zhai , Mengzhu Liu , Junhao Hu , Yongpeng Wang . Strengthening of Fe₃O₄/Ti₃C₂T_x MXene/CF@PANI composites with 'reinforced concrete' structure and high electromagnetic wave absorption performance. Acta Physico-Chimica Sinica, 2026, 42(10): 100248-0. doi: 10.1016/j.actphy.2026.100248
16. [16]
  Zihao Guo , Shichen Ma , Kin Shing Chan . 烯烃环化反应中6电子试剂的等瓣相似性和等电子关系. University Chemistry, 2025, 40(6): 160-166. doi: 10.12461/PKU.DXHX202408038
17. [17]
  Xinyu Miao , Hao Yang , Jie He , Jing Wang , Zhiliang Jin . Adjusting the electronic structure of Keggin-type polyoxometalates to construct S-scheme heterojunction for photocatalytic hydrogen evolution. Acta Physico-Chimica Sinica, 2025, 41(6): 100051-0. doi: 10.1016/j.actphy.2025.100051
18. [18]
  Weizhe Liu , Minghui Shi , Ruiqi Zhu , Bin Pan , Guofu Huang . 抗癌药物艾乐替尼的生物电子等排体的合成. University Chemistry, 2026, 41(5): 210-221. doi: 10.12461/PKU.DXHX202510066
19. [19]
  Yuping Wei , Yiting Wang , Jialiang Jiang , Jinxuan Deng , Hong Zhang , Xiaofei Ma , Junjie Li . Interdisciplinary Teaching Practice——Flexible Wearable Electronic Skin for Low-Temperature Environments. University Chemistry, 2024, 39(10): 261-270. doi: 10.12461/PKU.DXHX202404007
20. [20]
  Jiali CHEN , Guoxiang ZHAO , Yayu YAN , Wanting XIA , Qiaohong LI , Jian ZHANG . Machine learning exploring the adsorption of electronic gases on zeolite molecular sieves. Chinese Journal of Inorganic Chemistry, 2025, 41(1): 155-164. doi: 10.11862/CJIC.20240408

Get Citation

PDF

XML

Metrics

PDF Downloads(1467)
Abstract views(2766)
HTML views(75)

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