Citation: LIU Chun-Guang. Electronic Structures and Second-Order Nonlinear Optical Properties of a Series of Pt―Pt Bond-Containing Metal Complexes[J]. Acta Physico-Chimica Sinica, ;2011, 27(07): 1661-1665. doi: 10.3866/PKU.WHXB20110722 shu

Electronic Structures and Second-Order Nonlinear Optical Properties of a Series of Pt―Pt Bond-Containing Metal Complexes

LIU Chun-Guang

1.
College of Chemical Engineering, Northeast Dianli University, Jilin 132012, Jilin Province, P. R. China; Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024, P. R. China

Received Date: 28 March 2011
Available Online: 26 May 2011
Fund Project: 吉林省自然科学基金(20101544)资助项目 (20101544)

The electronic structures and second-order nonlinear optical (NLO) properties of a series of Pt―Pt bond-containing metal complexes were calculated using density factional theory (DFT) combined with the finite field (FF) method. The results show that the replacement of a conjugated ligand does not substantially affect the Pt―Pt bond. Additionally, the strength of charge transfer (CT) from the ligand to the metal group increases as the length of the conjugated ligand becomes longer. The first-order hyperpolarizabilities of these metal complexes increase as the length of the conjugated ligand becomes longer but this is not sensitive to the change in charge of these metal complexes. Complex IId containing a relevant long π-conjugated ligand possesses the largest first-order hyperpolarizability according to our DFT-FF calculations. Time-dependent (TD)-DFT calculations show that the π→π^* intraligand mixing metal to ligand charge transfer transitions directly contribute to the second-order NLO response of the Pt―Pt bond-containing metal complex IId.
- Density functional theory,
- Metal complex,
- Nonlinear optical property,
- Electronic structure,
- Finite field method
1. [1]
  
  (1) Clays, K. J. Nonlinear Opt. Phys. Mater. 2003, 12, 475.
2. [2]
  (2) Dalton, L. R.; Sullivan, P. A.; Bale, D. H. Chem. Rev. 2010, 110, 25.
3. [3]
  (3) Di Bella, S. Chem. Soc. Rev. 2001, 30, 355.
4. [4]
  (4) Lacroix, P. G. Eur. J. Inorg. Chem. 2001, 339.
5. [5]
  (5) Kanis, D. R.; Ratner, M. A.; Marks, T. J. Chem. Rev. 1994, 94, 229.
6. [6]
  (6) Costes, J. P.; Lamere, J. F.; Lepetit, C.; Lacroix, P. G.; Dahan, F. Inorg. Chem. 2005, 44, 1973.
7. [7]
  (7) Coe, B. J.; Haris, J. A; Jones, L. A.; Brunschwig, B. S.; Song, K;. Clays, K.; Garin, J.; Orduna, J.; Coles, S. J.; Hursthouse, M. B. J. Am. Chem. Soc. 2005, 127, 4845.
8. [8]
  (8) Coe, B. J.; Harris, J. A.; Brunschwig, B. S.; Asselberghs, I.; Clays, K.; Garin, J.; Orduna, J. J. Am. Chem. Soc. 2005, 127, 13399.
9. [9]
  (9) Coe, B. J. Accounts Chem. Res. 2006, 39, 383.
10. [10]
  (10) Coe, B. J. Angew. Chem. Int. Edit. 1999, 38, 366.
11. [11]
  (11) Averseng, F.; Lepetie, C.; Lacroix, P. G.; Tuchagues, J. P. Chem. Mater. 2000, 12, 2225.
12. [12]
  (12) Di Bella, S.; Fragala, I.; Ledoux, I.; Diaz-Garcia, M. A.; Lacroix, P. G.; Marks, T. J. Chem. Mater. 1994, 6, 881.
13. [13]
  (13) Di Bella, S.; Fragala, I.; Ledoux, I.; Marks, T. J. J. Am. Chem. Soc. 1995, 117, 9481.
14. [14]
  (14) Di Bella, S.; Fragala, I.; Marks, T. J.; Ratner, M. A. J. Am. Chem. Soc. 1996, 118, 12747.
15. [15]
  (15) Di Bella, S.; Fragala, I.; Ledoux, I.; Diaz-Garcia, M. A.; Marks, T. J. J. Am. Chem. Soc. 1997, 119, 9550.
16. [16]
  (16) Long, N. J. Angew. Chem. Int. Edit. 1995, 34, 21.
17. [17]
  (17) Benner, L. S.; Balch, A. L. J. Am. Chem. Soc. 1978, 13, 6099.
18. [18]
  (18) Fournier, E.; Sicard, S.; Decken, A.; Harvey, P. D. Inorg. Chem. 2004, 43, 1491.
19. [19]
  (19) Zhang, T.; Drouin, M.; Harvey, P. D. Inorg. Chem. 1999, 38, 1305.
20. [20]
  (20) Zhang, T.; Drouin, M.; Harvey, P. D. Inorg. Chem. 1999, 38, 957.
21. [21]
  (21) Berube, J. F.; Gagnon, K.; Fortin, D.; Decken, A.; Harvery, P. D. Inorg. Chem. 2006, 45, 2812.
22. [22]
  (22) Hou, H.W.; Song, Y. L.; Fan, Y. T.; Du, C. X.; Zhu, Y. Inorg. Chim. Acta 2001, 316, 140.
23. [23]
  (23) Hou, H.W.;Wei, Y. L.; Fan, Y. T.; Du, C. X.; Zhu, Y.; Song, Y. L.; Niu, Y. Y.; Xin, X. Q. Inorg. Chim. Acta 2001, 319, 212.
24. [24]
  (24) Meng. X. R.; Song, Y. L.; Hou, H.W.; Fan, Y. T.; Li, B.; Zhu, Y. Inorg. Chem. 2003, 42, 1306.
25. [25]
  (25) Hou, H. G.;Wei, Y. L.; Song, Y. L.; Mi, L.W.; Tang, M. S.; Li, L. K.; Fan, Y. T. Angew. Chem. Int. Edit. 2005, 44, 6067.
26. [26]
  (26) Becke, A. D. Phys. Rev. A 1988, 38, 3098.
27. [27]
  (27) Lee, C.; Yang,W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
28. [28]
  (28) Dunning, T. H., Jr.; Hay, P. J. Modern Theoretical Chemistry; Schaefer, H. F., III. Ed.; Plenum Press: New York, 1976; pp 1-28.
29. [29]
  (29) Hay, P. J.;Wadt,W. R. J. Chem. Phys. 1985, 82, 270.
30. [30]
  (30) Wadt,W. R.; Hay, P. J. J. Chem. Phys. 1985, 82, 284.
31. [31]
  (31) Hay, P. J.;Wadt,W. R. J. Chem. Phys. 1985, 82, 299.
32. [32]
  (32) Buckingham, A. D. Adv. Chem. Phys. 1967, 12, 107.
33. [33]
  (33) McLean, A. D.; Yoshimine, M. J. Chem. Phys. 1967, 47, 1927.
34. [34]
  (34) Frisch, M. J.; Trucks, G.W.; Schlegel, H. B.; et al. Gaussian 03, Revision C.02; Gaussian Inc.:Wallingford, CT, 2004.
35. [35]
  (35) Oudar, J. L.; Chemla, D. S. J. Chem. Phys. 1977, 66, 2664.
36. [36]
  (36) Oudar, J. L. J. Chem. Phys. 1977, 67, 446.
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]
  Hong Wu , Yuxi Wang , Hongyan Feng , Xiaokui Wang , Bangkun Jin , Xuan Lei , Qianghua Wu , Hongchun Li . Application of Computational Chemistry in the Determination of Magnetic Susceptibility of Metal Complexes. University Chemistry, 2025, 40(3): 116-123. doi: 10.12461/PKU.DXHX202405141
3. [3]
  Zhenming Xu , Mingbo Zheng , Zhenhui Liu , Duo Chen , Qingsheng Liu . Experimental Design of Project-Driven Teaching in Computational Materials Science: First-Principles Calculations of the LiFePO₄ Cathode Material for Lithium-Ion Batteries. University Chemistry, 2024, 39(4): 140-148. doi: 10.3866/PKU.DXHX202307022
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]
  Tianyun Chen , Ruilin Xiao , Xinsheng Gu , Yunyi Shao , Qiujun Lu . Synthesis, Crystal Structure, and Mechanoluminescence Properties of Lanthanide-Based Organometallic Complexes. University Chemistry, 2024, 39(5): 363-370. doi: 10.3866/PKU.DXHX202312017
7. [7]
  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
8. [8]
  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
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]
  Zhiwen HUANG , Qi LIU , Jianping LANG . W/Cu/S cluster-based supramolecular macrocycles and their third-order nonlinear optical responses. Chinese Journal of Inorganic Chemistry, 2025, 41(1): 79-87. doi: 10.11862/CJIC.20240184
11. [11]
  Keweiyang Zhang , Zihan Fan , Liyuan Xiao , Haitao Long , Jing Jing . Unveiling Crystal Field Theory: Preparation, Characterization, and Performance Assessment of Nickel Macrocyclic Complexes. University Chemistry, 2024, 39(5): 163-171. doi: 10.3866/PKU.DXHX202310084
12. [12]
  Jing WU , Puzhen HUI , Huilin ZHENG , Pingchuan YUAN , Chunfei WANG , Hui WANG , Xiaoxia GU . Synthesis, crystal structures, and antitumor activities of transition metal complexes incorporating a naphthol-aldehyde Schiff base ligand. Chinese Journal of Inorganic Chemistry, 2024, 40(12): 2422-2428. doi: 10.11862/CJIC.20240278
13. [13]
  Jingjing QING , Fan HE , Zhihui LIU , Shuaipeng HOU , Ya LIU , Yifan JIANG , Mengting TAN , Lifang HE , Fuxing ZHANG , Xiaoming ZHU . Synthesis, structure, and anticancer activity of two complexes of dimethylglyoxime organotin. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1301-1308. doi: 10.11862/CJIC.20240003
14. [14]
  Yao HUANG , Yingshu WU , Zhichun BAO , Yue HUANG , Shangfeng TANG , Ruixue LIU , Yancheng LIU , Hong LIANG . Copper complexes of anthrahydrazone bearing pyridyl side chain: Synthesis, crystal structure, anticancer activity, and DNA binding. Chinese Journal of Inorganic Chemistry, 2025, 41(1): 213-224. doi: 10.11862/CJIC.20240359
15. [15]
  Xin MA , Ya SUN , Na SUN , Qian KANG , Jiajia ZHANG , Ruitao ZHU , Xiaoli GAO . A Tb₂ complex based on polydentate Schiff base: Crystal structure, fluorescence properties, and biological activity. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1347-1356. doi: 10.11862/CJIC.20230357
16. [16]
  Zhaoyang WANG , Chun YANG , Yaoyao Song , Na HAN , Xiaomeng LIU , Qinglun WANG . Lanthanide(Ⅲ) complexes derived from 4′-(2-pyridyl)-2, 2′∶6′, 2″-terpyridine: Crystal structures, fluorescent and magnetic properties. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1442-1451. doi: 10.11862/CJIC.20240114
17. [17]
  Shenhao QIU , Qingquan XIAO , Huazhu TANG , Quan XIE . First-principles study on electronic structure, optical and magnetic properties of rare earth elements X (X=Sc, Y, La, Ce, Eu) doped with two-dimensional GaSe. Chinese Journal of Inorganic Chemistry, 2024, 40(11): 2250-2258. doi: 10.11862/CJIC.20240104
18. [18]
  Zitong Chen , Zipei Su , Jiangfeng Qian . Aromatic Alkali Metal Reagents: Structures, Properties and Applications. University Chemistry, 2024, 39(8): 149-162. doi: 10.3866/PKU.DXHX202311054
19. [19]
  Xiaoling LUO , Pintian ZOU , Xiaoyan WANG , Zheng LIU , Xiangfei KONG , Qun TANG , Sheng WANG . Synthesis, crystal structures, and properties of lanthanide metal-organic frameworks based on 2, 5-dibromoterephthalic acid ligand. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1143-1150. doi: 10.11862/CJIC.20230271
20. [20]
  Yi DING , Peiyu LIAO , Jianhua JIA , Mingliang TONG . Structure and photoluminescence modulation of silver(Ⅰ)-tetra(pyridin-4-yl)ethene metal-organic frameworks by substituted benzoates. Chinese Journal of Inorganic Chemistry, 2025, 41(1): 141-148. doi: 10.11862/CJIC.20240393

Get Citation

PDF

XML

Metrics

PDF Downloads(887)
Abstract views(2548)
HTML views(3)

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