Home

Citation: ZHANG Cheng, YAN Yan, CHEN Li-Tao, MA Chun-An. Photoelectric Properties of 9,9’-Spirobifluorene[J]. Acta Physico-Chimica Sinica, ;2010, 26(04): 1075-1081. doi: 10.3866/PKU.WHXB20100402 shu

Photoelectric Properties of 9,9’-Spirobifluorene

1.
State Key Laboratory Breeding Base of Green Chemistry-Synthesis Technology, College of Chemical Engineering and Materials Science, Zhejiang University of Technology, Hangzhou 310014, P. R. China

Received Date: 12 August 2009
Available Online: 15 December 2009

9,9'-Spirobifluorene oli mers ((SBF)n(n=1-4)) were fully optimized using density functional theory (DFT) at the B3LYP/6-31G(d) level. We obtained the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO) energies, and HOMO-LUMO energy gap from these DFT calculations. All molecules have od π conjugation structures. Fromthe optimized geometries of the cationic and anionic charged states, we calculated the ionization potential (IP), electron affinity (EA), hole extraction potential (HEP), electron extraction potential (EEP), and the reorganization energy. The singlet excited geometry of 9,9'-spirobifluorene was calculated using the single-excitation configuration interaction (CIS)/3-21G method. Absorption and emission spectra were obtained by employing time-dependent (TD)-DFTcalculations. Results showthat as the lengths of oli mers increase, the HOMO-LUMOenergy gaps become narrower, the hole injection and the electron transport properties improve, the lowest excitation energies decrease, the oscillator strength (f) increases, and the maximum absorption wavelengths (λmax) show a red shift. The electronic and electrochemical properties of the polymer were predicted by extrapolating the properties of the oli mers with an infinite reciprocal chain length. To investigate the influence of substituting the 9 position of the fluorene, some parameters of the parent fluorene ((FL)n(n=1-4)) were calculated for comparison. Fromthis comparison, it is obvious that spiro-functionalization at the fluorene C-9 bridge position can greatly improve the electron and hole transport properties and the excellent emission spectral quality of the fluorene is maintained.
- Density functional theory,
- 9,9'-Spirobifluorene,
- Absorption spectrum,
- Luminescent property
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]
  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
3. [3]
  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
4. [4]
  Yupeng TANG , Haiying YANG , Fan JIN , Nan LI . Hydrogen storage properties of C₆S₆Li₆: A density functional theory study. Chinese Journal of Inorganic Chemistry, 2025, 41(9): 1827-1839. doi: 10.11862/CJIC.20240460
5. [5]
  Weiheng Liu , Juhua Luo , Jiahuan Shi , Di Lan , Shuangshuang Mao , Yu Xie . Honeycomb-like BiCo@NC composites derived from bimetallic organic frameworks for high-efficiency electromagnetic wave absorption. Acta Physico-Chimica Sinica, 2026, 42(8): 100313-0. doi: 10.1016/j.actphy.2026.100313
6. [6]
  Shuangshuang Mao , Juhua Luo , Bingjie Han , Jiahuan Shi , Yujia Gu . Covalent organic framework-derived Fe₃C/NC/TiO₂ heterostructures for high-performance electromagnetic wave absorption. Acta Physico-Chimica Sinica, 2026, 42(7): 100290-. doi: 10.1016/j.actphy.2026.100290
7. [7]
  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
8. [8]
  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
9. [9]
  Fengying Zhang , Yanglin Mei , Yuman Jiang , Shenshen Zheng , Kaibo Zheng , Ying Zhou . Research progress of transient absorption spectroscopy in solar energy conversion and utilization. Acta Physico-Chimica Sinica, 2025, 41(9): 100118-0. doi: 10.1016/j.actphy.2025.100118
10. [10]
  Peiru Fan , Lichun Zhang , Hongjie Song , Yi Lv , Rui Liu . Exploring Atomic Absorption Spectroscopy: From Phenomenon to Technological Innovation. University Chemistry, 2026, 41(2): 344-352. doi: 10.12461/PKU.DXHX202503038
11. [11]
  Cailin Song , Wenqi Liu , Qingming Lu , Bin Zhang , Xiaowen Xu . Determination of Iron/Zinc/Copper/Manganese in Aloe vera and Ganoderma lucidum Using Flame Atomic Absorption Spectrometry. University Chemistry, 2026, 41(4): 356-362. doi: 10.12461/PKU.DXHX202505098
12. [12]
  Mengyao Shi , Kangle Su , Qingming Lu , Bin Zhang , Xiaowen Xu . Determination of Potassium Content in Tobacco Stem Ash by Flame Atomic Absorption Spectroscopy. University Chemistry, 2024, 39(10): 255-260. doi: 10.12461/PKU.DXHX202404105
13. [13]
  Lingling Li , Zhe Chen . Charge transfer mechanism investigation of S-scheme photocatalyst using soft X-ray absorption spectroscopy. Acta Physico-Chimica Sinica, 2026, 42(4): 100215-0. doi: 10.1016/j.actphy.2025.100215
14. [14]
  Zhanhui He , Zheng Liu , Hongji Li , Lijun Yang , Guodong Yin , Jingbo Lan . Synthesis of multi-substituted 9,9′-spirobifluorenes and their applications in organic light-emitting diodes. Chinese Chemical Letters, 2026, 37(6): 112155-. doi: 10.1016/j.cclet.2025.112155
15. [15]
  Yi Li , Zhaoxiang Cao , Peng Liu , Xia Wu , Dongju Zhang . Revealing the Coloration and Color Change Mechanisms of the Eriochrome Black T Indicator through Computational Chemistry and UV-Visible Absorption Spectroscopy. University Chemistry, 2025, 40(3): 132-139. doi: 10.12461/PKU.DXHX202405154
16. [16]
  Jizhou Liu , Chenbin Ai , Chenrui Hu , Bei Cheng , Jianjun Zhang . Accelerated Interfacial Electron Transfer in Perovskite Solar Cell by Ammonium Hexachlorostannate Modification and fs-TAS Investigation. Acta Physico-Chimica Sinica, 2024, 40(11): 2402006-0. doi: 10.3866/PKU.WHXB202402006
17. [17]
  Yiting Huo , Xin Zhou , Feifan Zhao , Chenbin Ai , Zhen Wu , Zhidong Chang , Bicheng Zhu . Boosting photocatalytic CO₂ methanation through TiO₂/CdS S-scheme heterojunction and fs-TAS mechanism study. Acta Physico-Chimica Sinica, 2025, 41(11): 100148-0. doi: 10.1016/j.actphy.2025.100148
18. [18]
  Xin Zhou , Yiting Huo , Songyu Yang , Bowen He , Xiaojing Wang , Zhen Wu , Jianjun Zhang . Understanding the effect of pH on protonated COF during photocatalytic H₂O₂ production by femtosecond transient absorption spectroscopy. Acta Physico-Chimica Sinica, 2025, 41(12): 100160-0. doi: 10.1016/j.actphy.2025.100160
19. [19]
  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
20. [20]
  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

Get Citation

PDF

XML

Metrics

PDF Downloads(1639)
Abstract views(3742)
HTML views(123)

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