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]
  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
2. [2]
  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
3. [3]
  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
4. [4]
  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
5. [5]
  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
6. [6]
  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
7. [7]
  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
8. [8]
  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
9. [9]
  Jia Yao , Xiaogang Peng . Theory of Macroscopic Molecular Systems: Theoretical Framework of the Physical Chemistry Course in the Chemistry “101 Plan”. University Chemistry, 2024, 39(10): 27-37. doi: 10.12461/PKU.DXHX202408117
10. [10]
  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
11. [11]
  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
12. [12]
  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
13. [13]
  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
14. [14]
  Juan WANG , Zhongqiu WANG , Qin SHANG , Guohong WANG , Jinmao LI . NiS and Pt as dual co-catalysts for the enhanced photocatalytic H₂ production activity of BaTiO₃ nanofibers. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1719-1730. doi: 10.11862/CJIC.20240102
15. [15]
  Asif Hassan Raza , Shumail Farhan , Zhixian Yu , Yan Wu . 用于高效制氢的双S型ZnS/ZnO/CdS异质结构光催化剂. Acta Physico-Chimica Sinica, 2024, 40(11): 2406020-. doi: 10.3866/PKU.WHXB202406020
16. [16]
  Yongpo Zhang , Xinfeng Li , Yafei Song , Mengyao Sun , Congcong Yin , Chunyan Gao , Jinzhong Zhao . Synthesis of Chlorine-Bridged Binuclear Cu(I) Complexes Based on Conjugation-Driven Cu(II) Oxidized Secondary Amines. University Chemistry, 2024, 39(5): 44-51. doi: 10.3866/PKU.DXHX202309092
17. [17]
  Nana Wang , Gaosheng Zhang , Huosheng Li , Tangfu Xiao . Discussion on the Teaching Reform of Environmental Functional Materials within the Context of “Double First-Class” Initiative: Emphasizing the Integration of Industry, Academia, Research, and Application. University Chemistry, 2024, 39(6): 137-144. doi: 10.3866/PKU.DXHX202312010
18. [18]
  Peifeng Su , Xin Lu . Development of Undergraduate Quantum Mechanics Module in Chemistry Department under the “Double First Class” Initiative. University Chemistry, 2024, 39(8): 99-103. doi: 10.3866/PKU.DXHX202401087
19. [19]
  Yuanchao LI , Weifeng HUANG , Pengchao LIANG , Zifang ZHAO , Baoyan XING , Dongliang YAN , Li YANG , Songlin WANG . Effect of heterogeneous dual carbon sources on electrochemical properties of LiMn_0.8Fe_0.2PO₄/C composites. Chinese Journal of Inorganic Chemistry, 2024, 40(4): 751-760. doi: 10.11862/CJIC.20230252
20. [20]
  Qiangqiang SUN , Pengcheng ZHAO , Ruoyu WU , Baoyue CAO . Multistage microporous bifunctional catalyst constructed by P-doped nickel-based sulfide ultra-thin nanosheets for energy-efficient hydrogen production from water electrolysis. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1151-1161. doi: 10.11862/CJIC.20230454

Get Citation

PDF

XML

Metrics

PDF Downloads(1118)
Abstract views(2441)
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