Citation: LIU Xiao-Ting, GUO Jing-Fu, AN Di, WANG Dan, REN Ai-Min, FENG Ji-Kang. Theoretical Study on the Two-Photon Absorption Properties of Pyrazole Aluminum Compounds[J]. Acta Physico-Chimica Sinica, ;2011, 27(10): 2303-2310. doi: 10.3866/PKU.WHXB20111013 shu

Theoretical Study on the Two-Photon Absorption Properties of Pyrazole Aluminum Compounds

1.
1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, P. R. China;
2. School of Physics, Northeast Normal University, Changchun 130024, P. R. China;
3. College of Electronic Science and Engineering, Jilin University, Changchun 130023, P. R. China

Received Date: 5 May 2011
Available Online: 18 August 2011
Fund Project: 国家自然科学基金(20673045, 20973078) (20673045, 20973078) 留学回国人员启动基金(外交司留(2008)890 号) (外交司留(2008)890 号)国家重点基础研究发展计划项目(973)(2002CBN613406)资助 (973)(2002CBN613406)

An extensive series of pyrazole aluminum compounds containing an Al₂N₄ center as a pseudoconjugated system were theoretically investigated for their one-photon absorption and two-photon absorption (OPA and TPA) properties by density functional theory (DFT) and Zerner's intermediate neglect of differential overlap (ZINDO) methods. The results indicate that pyrazole aluminum compounds are od TPA materials and that the TPA maximal absorption cross-section (δ_max) can reach 2860.1 GM (1 GM=10^-50 cm⁴·s·photon^-1). By incorporating electron-acceptors in the central core, a π-conjugated bridge and terminal groups, the OPA and TPA properties can be modulated. This research provides strategies for the enhancement of molecular TPA in the target region. The origin of the large δ_max of some of the studied molecules was determined using a three-level energy model. We conclude that an increase in the intramolecular charge transfer can enhance δ_max. Moreover, the pyrazole aluminum compounds behave in a similar manner to pyrazabole chromophores in terms of linear optical, and TPA properties and they possess an increased δ_max to some extent.
- Density functional theory,
- Two-photon absorption,
- Two-photon absorption cross-section,
- Pyrazole aluminum,
- Intramolecular charge transfer
1. [1]
  (1) Kawata, S.; Kawata, Y. Chem. Rev. 2000, 100, 1777.
2. [2]
  (2) Zipfel,W. R.; Williams, R. M.; Webb,W.W. Nat. Biotechnol.2003, 21, 1369.
3. [3]
  (3) Bouit, P. A.; Wetzel, G.; Berginc, G.; Loiseaux, B.; Toupet, L.; Feneyrou, P.; Bretonnière, Y.; Kamada, K.; Maury, O.; Andraud,C. Chem. Mater. 2007, 19, 5325.
4. [4]
  (4) Lin, T. C.; Chung, S. J.; Kim, K. S.; Wang, X.; He, G. S.; Swiatkiewicz, J.; Pudavar, H. E.; Prasad, P. N. Adv. Polym. Sci.2003, 161, 157.
5. [5]
  (5) Belfield, K. D.; Corredor, C. C.; Morales, A. R.; Dessources, M.A.; Hernandez, F. E. J. Fluoresc. 2006, 16, 105.
6. [6]
  (6) Opanasyuk, O.; Ryderfors, L.; Mukhtar, E.; Johansson, L. B. Å .Phys. Chem. Chem. Phys. 2009, 11, 7152.
7. [7]
  (7) Hales, J. M.; Matichak, J.; Barlow, S.; Ohira, S.; Yesudas, K.; Brédas, J. L.; Perry, J.W.; Marder, S. R. Science 2010, 327, 1485.
8. [8]
  (8) Jiang, Z.W.; Yuan, D. J.; Zhu, A. D.; Xia, A. D.; Huang,W. H.; Chu, J. R.; Liu, Y. P. Optics and Precision Engineering 2003, 11,234.
9. [9]
  [蒋中伟, 袁大军, 祝安定, 夏安东, 黄文浩, 褚家如, 刘允萍. 光学精密工程, 2003, 11, 234.]
10. [10]
  (9) Hurley, T. J.; Robinson, M. A.; Scruggs, J. A.; Trotz, S. I. Inorg. Chem. 1967, 6, 1310.
11. [11]
  (10) Liao, B.; Li, Y.; Lu, J. Mater. Chem. 1993, 3, 117.
12. [12]
  (11) Carmalt, C. J.; Mileham, J. D.; White, A. J. P.; Williams, D. J.Organometallics 2003, 22, 1554.
13. [13]
  (12) Hayek, A.; Nicoud, J. F.; Bolze, F.; Bour gne, C.; Baldeck, P. L.Angew. Chem. Int. Ed. 2006, 45, 6466.
14. [14]
  (13) Hayek, A.; Bolze, F.; Bour gne, C.; Baldeck, P. L.; Didier, P.; Arntz, Y.; Mély, Y.; Nicoud, J.-F. Inorg. Chem. 2009, 48, 9112,
15. [15]
  (14) Liu, X. T.; Zou, L. Y.; Ren, A. M.; Guo, J. F.; Sun, Y.; Huang, S.; Feng, J. K. Theor. Chem. Acc. 2011: DOI: 10.1007/s00214-011-0956-2.
16. [16]
  (15) Frisch, M. J.; Trucks, G.W.; Schlegel, H. B.; et al. Gaussian 09.Revision B.01.Wallingford, CT: Gaussian Inc., 2010.
17. [17]
  (16) Cha, M.; Torruellas,W. E.; Stegeman, G. I.; Horsthuis,W. H. G.; Mö hlmann, G. R.; Meth, J. Appl. Phys. Lett. 1994, 65, 2648.
18. [18]
  (17) Kogej, T.; Beljonne, D.; Meyers, F.; Perry, J.W.; Marder, S. R.; Brédas, J. L. Chem. Phys. Lett. 1998, 298, 1.
19. [19]
  (18) Orr, B. J.; Ward, J. F. Mol. Phys. 1971, 20, 513.
20. [20]
  (19) Bishop, D. M.; Luis, J. M.; Kirtman, B. J. Chem. Phys. 2002, 116,9729.
21. [21]
  (20) Albota, M.; Beljonne, D.; Brédas, J. L.; Ehrlich, J. E.; Fu, J. Y.; Heikal, A. A.; Hess, S. E.; Kogej, T.; Levin, M. D.; Marder, S. R.; McCord-Maughor, D.; Perry, J.W.; Rö ckel, H.; Rumi, M.; Subramaniam, G.; Webb,W.W.; Wu, X. L.; Xu, C. Science 1998, 281, 1653.
22. [22]
  (21) Beljonne, D.; Wenseleers,W.; Zojer, E.; Shuai, Z.; Vogel, H.; Pond, S. J. K.; Perry, J.W.; Marder, S. R.; Brédas, J. L. Adv. Funct. Mater. 2002, 12, 631.
23. [23]
  (22) Zhou, X.; Ren, A. M.; Feng, J. K. Chem. Eur. J. 2004, 10, 5623.
24. [24]
  (23) Yang, Z. D.; Feng, J. K.; Ren, A. M.; Sun, C. C. Inorg. Chem.2008, 47, 10841.
25. [25]
  (24) Li,W.C.; Feng, J.K.; Ren, A.M.; Sun, C.C.; Yu, X.Q.; Wang, J.J.Chem. J. Chin. Univ. 2010, 31, 100.
26. [26]
  [李文超, 封继康, 任爱民,孙家锺, 于晓强, 王军杰. 高等学校化学学报, 2010, 31, 100.]
27. [27]
  (25) Zhao, Y.; Ren, A. M.; Zhang, X. B.; Feng, J. K. Acta Chim. Sin.2008, 66, 15.
28. [28]
  [赵杨, 任爱民, 张祥标, 封继康. 化学学报,2008, 66, 15.]
29. [29]
  (26) Zhao, Y.; Ren, A. M.; Feng, J. K.; Zhou, X.; Ai, X. C.; Su,W. J.Phys. Chem. Chem. Phys. 2009, 11, 11538.
30. [30]
  (27) mpper, R.; Mair, H.J.; Polborn, K. Synthesis 1997, 6, 696.
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]
  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
3. [3]
  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
4. [4]
  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
5. [5]
  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
6. [6]
  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
7. [7]
  Xiaochen Zhang , Fei Yu , Jie Ma . 多角度数理模拟在电容去离子中的前沿应用. Acta Physico-Chimica Sinica, 2024, 40(11): 2311026-. doi: 10.3866/PKU.WHXB202311026
8. [8]
  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
9. [9]
  Yanglin Jiang , Mingqing Chen , Min Liang , Yige Yao , Yan Zhang , Peng Wang , Jianping Zhang . Experimental and Theoretical Investigations of Solvent Polarity Effect on ESIPT Mechanism in 4′-N,N-diethylamino-3-hydroxybenzoflavone. Acta Physico-Chimica Sinica, 2025, 41(2): 100012-. doi: 10.3866/PKU.WHXB202309027
10. [10]
  Jizhou Liu , Chenbin Ai , Chenrui Hu , Bei Cheng , Jianjun Zhang . 六氯锡酸铵促进钙钛矿太阳能电池界面电子转移及其飞秒瞬态吸收光谱研究. Acta Physico-Chimica Sinica, 2024, 40(11): 2402006-. doi: 10.3866/PKU.WHXB202402006
11. [11]
  You Wu , Chang Cheng , Kezhen Qi , Bei Cheng , Jianjun Zhang , Jiaguo Yu , Liuyang Zhang . ZnO/D-A共轭聚合物S型异质结高效光催化产H₂O₂及其电荷转移动力学研究. Acta Physico-Chimica Sinica, 2024, 40(11): 2406027-. doi: 10.3866/PKU.WHXB202406027
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]
  Jiahui CHEN , Tingting ZHENG , Xiuyun ZHANG , Wei LÜ . Research progress of near-infrared absorption inorganic nanomaterials in photothermal and photodynamic therapy of tumors. Chinese Journal of Inorganic Chemistry, 2024, 40(12): 2396-2414. doi: 10.11862/CJIC.20240106
14. [14]
  Min LI , Xianfeng MENG . Preparation and microwave absorption properties of ZIF-67 derived Co@C/MoS₂ nanocomposites. Chinese Journal of Inorganic Chemistry, 2024, 40(10): 1932-1942. doi: 10.11862/CJIC.20240065
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]
  Xuzhen Wang , Xinkui Wang , Dongxu Tian , Wei Liu . Enhancing the Comprehensive Quality and Innovation Abilities of Graduate Students through a “Student-Centered, Dual Integration and Dual Drive” Teaching Model: A Case Study in the Course of Chemical Reaction Kinetics. University Chemistry, 2024, 39(6): 160-165. doi: 10.3866/PKU.DXHX202401074
17. [17]
  Lei Shu , Zhengqing Hao , Kai Yan , Hong Wang , Lihua Zhu , Fang Chen , Nan Wang . Development of a Double-Carbon Related Experiment: Preparation, Characterization and Carbon-Capture Ability of Eggshell-Derived CaO. University Chemistry, 2024, 39(4): 149-156. doi: 10.3866/PKU.DXHX202310134
18. [18]
  Jin Yan , Chengxia Tong , Yajie Li , Yue Gu , Xuejian Qu , Shigang Wei , Wanchun Zhu , Yupeng Guo . Construction of a “Dual Support, Triple Integration” Chemical Safety Practical Education System. University Chemistry, 2024, 39(7): 69-75. doi: 10.12461/PKU.DXHX202405008
19. [19]
  Linhan Tian , Changsheng Lu . Discussion on Sextuple Bonding in Diatomic Motifs of Chromium Family Elements. University Chemistry, 2024, 39(8): 395-402. doi: 10.3866/PKU.DXHX202401056
20. [20]
  Wei Gao , Jinyue Yang , Wenwei Zhang . Practice and Exploration of Promoting the “Double Reduction” Work with Popular Science Resources in Universities. University Chemistry, 2024, 39(9): 385-391. doi: 10.3866/PKU.DXHX202311008

Get Citation

PDF

XML

Metrics

PDF Downloads(1118)
Abstract views(2488)
HTML views(13)

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