Home

Citation: REN Xue-Feng, REN Ai-Min, WANG Qin, FENG Ji-Kang. Structural and Optical Properties of meso-Substituted Porphyrin Derivatives[J]. Acta Physico-Chimica Sinica, ;2010, 26(01): 110-114. doi: 10.3866/PKU.WHXB20100103 shu

Structural and Optical Properties of meso-Substituted Porphyrin Derivatives

1.
State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, P. R. China; College of Chemistry, Jilin University, Changchun 130023, P. R. China

Corresponding author: FENG Ji-Kang,
Received Date: 2 August 2009
Available Online: 10 November 2009

meso-substituted porphyrin derivatives show great potential for use as red light-emitting materials. We used density functional theory (DFT) with the B3LYP method to optimize the porphyrin derivatives Zn-5,10,15,20-tetra(2-[thiophen-2-yl]thiophene)porphyrin (SPZ) and 5,10,15,20-tetra(2-[thiophen-2-yl]thiophene)porphyrin (TSP) with the 2-[thiophen-2-yl]thiophene (S) group as an energy transport donor. Based on the optimized molecular structures, the ionization potentials (IP), electron affinities (EA), hole extraction potentials (HEP), electron extraction potentials (EEP), as well as hole and electron reorganization energy (λ) were calculated to investigate the charge injection and transport properties. We used the time dependent density functional theory (TDDFT)/B3LYP//6-31G(d) method to calculate the electronic absorption spectra of SPZ and TSP. Then the lowest excited singlet state (S1) of SPZ and TSP were optimized by the ab initio configuration interaction singlets (CIS) method. The fluorescence spectra of SPZ and TSP were calculated by the time dependent Hartree-Fock (TDHF) method. These theoretical calculations indicated that the introduction of the S groups significantly affected the photophysical properties of the porphyrin, especially the electron injection and transport properties.
- Density functional theory,
- Energy transfer,
- Charge injection,
- Transport ability
1. [1]
  Hao XU , Ruopeng LI , Peixia YANG , Anmin LIU , Jie BAI . Regulation mechanism of halogen axial coordination atoms on the oxygen reduction activity of Fe-N₄ site: A density functional theory study. Chinese Journal of Inorganic Chemistry, 2025, 41(4): 695-701. doi: 10.11862/CJIC.20240302
2. [2]
  Meifeng Zhu , Jin Cheng , Kai Huang , Cheng Lian , Shouhong Xu , Honglai Liu . Classical Density Functional Theory for Understanding Electrochemical Interface. University Chemistry, 2025, 40(3): 148-152. doi: 10.12461/PKU.DXHX202405166
3. [3]
  Kaifu Zhang , Shan Gao , Bin Yang . Application of Theoretical Calculation with Fun Practice in Raman Spectroscopy Experimental Teaching. University Chemistry, 2025, 40(3): 62-67. doi: 10.12461/PKU.DXHX202404045
4. [4]
  Jie ZHAO , Sen LIU , Qikang YIN , Xiaoqing LU , Zhaojie WANG . Theoretical calculation of selective adsorption and separation of CO₂ by alkali metal modified naphthalene/naphthalenediyne. Chinese Journal of Inorganic Chemistry, 2024, 40(3): 515-522. doi: 10.11862/CJIC.20230385
5. [5]
  Jie ZHAO , Huili ZHANG , Xiaoqing LU , Zhaojie WANG . Theoretical calculations of CO₂ capture and separation by functional groups modified 2D covalent organic framework. Chinese Journal of Inorganic Chemistry, 2025, 41(2): 275-283. doi: 10.11862/CJIC.20240213
6. [6]
  Jingwen Wang , Minghao Wu , Xing Zuo , Yaofeng Yuan , Yahao Wang , Xiaoshun Zhou , Jianfeng Yan . Advances in the Application of Electrochemical Regulation in Investigating the Electron Transport Properties of Single-Molecule Junctions. University Chemistry, 2025, 40(3): 291-301. doi: 10.12461/PKU.DXHX202406023
7. [7]
  Yuejiao An , Wenxuan Liu , Yanfeng Zhang , Jianjun Zhang , Zhansheng Lu . Revealing Photoinduced Charge Transfer Mechanism of SnO₂/BiOBr S-Scheme Heterostructure for CO₂ Photoreduction. Acta Physico-Chimica Sinica, 2024, 40(12): 2407021-0. doi: 10.3866/PKU.WHXB202407021
8. [8]
  Maitri Bhattacharjee , Rekha Boruah Smriti , R. N. Dutta Purkayastha , Waldemar Maniukiewicz , Shubhamoy Chowdhury , Debasish Maiti , Tamanna Akhtar . Synthesis, structural characterization, bio-activity, and density functional theory calculation on Cu(Ⅱ) complexes with hydrazone-based Schiff base ligands. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1409-1422. doi: 10.11862/CJIC.20240007
9. [9]
  Weina Wang , Lixia Feng , Fengyi Liu , Wenliang Wang . Computational Chemistry Experiments in Facilitating the Study of Organic Reaction Mechanism: A Case Study of Electrophilic Addition of HCl to Asymmetric Alkenes. University Chemistry, 2025, 40(3): 206-214. doi: 10.12461/PKU.DXHX202407022
10. [10]
  Zhengkun QIN , Zicong PAN , Hui TIAN , Wanyi ZHANG , Mingxing SONG . A series of iridium(Ⅲ) complexes with fluorophenyl isoquinoline ligand and low-efficiency roll-off properties: A density functional theory study. Chinese Journal of Inorganic Chemistry, 2025, 41(6): 1235-1244. doi: 10.11862/CJIC.20240429
11. [11]
  Tongqi Ye , Yanqing Wang , Qi Wang , Huaiping Cong , Xianghua Kong , Yuewen Ye . Reform of Classical Thermodynamics Curriculum from the Perspective of Computational Chemistry. University Chemistry, 2025, 40(7): 387-392. doi: 10.12461/PKU.DXHX202409128
12. [12]
  Wei Sun , Yongjing Wang , Kun Xiang , Saishuai Bai , Haitao Wang , Jing Zou , Arramel , Jizhou Jiang . CoP Decorated on Ti₃C₂T_x MXene Nanocomposites as Robust Electrocatalyst for Hydrogen Evolution Reaction. Acta Physico-Chimica Sinica, 2024, 40(8): 2308015-0. doi: 10.3866/PKU.WHXB202308015
13. [13]
  Xiaochen Zhang , Fei Yu , Jie Ma . Cutting-Edge Applications of Multi-Angle Numerical Simulations for Capacitive Deionization. Acta Physico-Chimica Sinica, 2024, 40(11): 2311026-0. doi: 10.3866/PKU.WHXB202311026
14. [14]
  Yanhui XUE , Shaofei CHAO , Man XU , Qiong WU , Fufa WU , Sufyan Javed Muhammad . Construction of high energy density hexagonal hole MXene aqueous supercapacitor by vacancy defect control strategy. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1640-1652. doi: 10.11862/CJIC.20240183
15. [15]
  Xingyuan Lu , Yutao Yao , Junjing Gu , Peifeng Su . Energy Decomposition Analysis and Its Application in the Many-Body Effect of Water Clusters. University Chemistry, 2025, 40(3): 100-107. doi: 10.12461/PKU.DXHX202405074
16. [16]
  Peipei Sun , Jinyuan Zhang , Yanhua Song , Zhao Mo , Zhigang Chen , Hui Xu . Built-in Electric Fields Enhancing Photocarrier Separation and H₂ Evolution. Acta Physico-Chimica Sinica, 2024, 40(11): 2311001-0. doi: 10.3866/PKU.WHXB202311001
17. [17]
  Dapeng Liu , Fang Wang , Jingbin Zeng . Exploration on College Chemistry Teaching Focused on Cultivation of Scientific Research Ability. University Chemistry, 2024, 39(8): 126-131. doi: 10.3866/PKU.DXHX202401034
18. [18]
  Ruonan Li , Shijie Liang , Yunhua Xu , Cuifen Zhang , Zheng Tang , Baiqiao Liu , Weiwei Li . Chlorine-Substituted Double-Cable Conjugated Polymers with Near-Infrared Absorption for Low Energy Loss Single-Component Organic Solar Cells. Acta Physico-Chimica Sinica, 2024, 40(8): 2307037-0. doi: 10.3866/PKU.WHXB202307037
19. [19]
  Wei Tan , Feng Shi . Cultivation of Scientific Research Innovation Abilities in Chemistry Graduate Students at Local Universities. University Chemistry, 2024, 39(6): 23-28. doi: 10.3866/PKU.DXHX202311098
20. [20]
  Weizhou Jiao , Zhiwei Liu , Chao Zhang , Zhiguo Yuan , Guisheng Qi , Jing Gao . Construction and Implementation of a Mode of Chemical Talent Training Driven by Practice and Innovation Ability. University Chemistry, 2024, 39(7): 76-81. doi: 10.12461/PKU.DXHX202405011

Get Citation

PDF

XML

Metrics

PDF Downloads(1626)
Abstract views(3508)
HTML views(10)

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