Citation: FAN Li-Tao, LI Ying, WU Di, LI Zhi-Ru, SUN Chia-Chung. Structures and Nonlinear Optical Properties of the Alkalides M⁺aza222M′^- (M, M′=Li, Na, K)[J]. Acta Physico-Chimica Sinica, ;2012, 28(03): 555-560. doi: 10.3866/PKU.WHXB201112212 shu

Structures and Nonlinear Optical Properties of the Alkalides M⁺aza222M′^- (M, M′=Li, Na, K)

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

Received Date: 12 October 2011
Available Online: 21 December 2011
Fund Project: 国家自然科学基金(21043003, 21173095)资助项目 (21043003, 21173095)

Using density functional theory with the B3LYP functional, the optimized structures of the organic alkalides M⁺ aza222M′^- (M, M′ =Li, Na, K, and aza222=Azacryptand[2.2.2]) were calculated. The nonlinear optical (NLO) properties of these species were calculated by the BHandHLYP method. The results indicate that the M⁺aza222M′^- alkalides exhibit very large first hyperpolarizabilities (β₀) up to 1.0×10⁶ a.u. (for M=Li, M′ =K). Both the first hyperpolarizabilities and the M-M′ distances of M⁺aza222M′^- were found to depend on the atomic number of the alkali metal atom M(M′). By comparing the β₀ values of various organic alkalides, aza222 was found to be preferable to the previously investigated complexants in enhancing the first hyperpolarizabilities of alkalides.
- Density functional theory,
- Nonlinear optics,
- Alkalide,
- First hyperpolarizability,
- Cryptand complexant
1. [1]
  (1) Eaton, D. F. Science 1991, 253, 281.
2. [2]
  (2) Geskin, V. M.; Lambert, C.; Bre′das, J. L. J. Am. Chem. Soc. 2003, 125, 15651.
3. [3]
  (3) Nakano, M.; Fujita, H.; Takahata, M.; Yamaguch, K. J. Am. Chem. Soc. 2002, 124, 9648.
4. [4]
  (4) Kirtman, B.; Champagne, B.; Bishop, D. M. J. Am. Chem. Soc. 2000, 122, 8007.
5. [5]
  (5) Avramopoulos, A.; Reis, H. L. J.; Papadopoulos, M. G. J. Am. Chem. Soc. 2004, 126, 6179.
6. [6]
  (6) Qiu, Y. Q.; Liu, C. G.; Chen, H.; Su, Z. M.; Yang, G. C.;Wang, R. S. Acta Phys. -Chim. Sin. 2006, 22, 836. [仇永清, 刘春光, 陈徽, 苏忠民, 杨国春, 王荣顺. 物理化学学报, 2006, 22, 836.]
7. [7]
  (7) Sun, X. X.; Liu, Y.; Zhao, H. B.; Sun, S. L.; Liu, C. G.; Qiu, Y. Q. Acta Phys. -Chim. Sin. 2011, 27, 315. [孙秀欣, 刘艳, 赵海波, 孙世玲, 刘春光, 仇永清. 物理化学学报, 2011, 27, 315.]
8. [8]
  (8) Li, Y.; Li, Z. R.;Wu, D.; Li, R. Y.; Hao, X. Y.; Sun, C. C. J. Phys. Chem. B 2004, 108, 3145.
9. [9]
  (9) Chen,W.; Li, Z. R.; Li, Y.; Sun, C. C.; Gu, F. L.; Aoki, Y. J. Am. Chem. Soc. 2006, 128, 1072.
10. [10]
  (10) Xu, H. L.; Li, Z. R.;Wu, D.;Wang, B. Q.; Li, Y.; Gu, F. L.; Aoki, Y. J. Am. Chem. Soc. 2007, 129, 2967.
11. [11]
  (11) Chen,W.; Li, Z. R.;Wu, D.; Gu, F. L.; Hao, X. Y.;Wang, B. Q.; Li, R. J.; Sun, C. C. J. Chem. Phys. 2004, 121, 10489.
12. [12]
  (12) Jing, Y. Q.; Li, Z. R.;Wu, D.; Li, Y.;Wang, B. Q.; Gu, F. L. J. Phys. Chem. B 2006, 110, 11725.
13. [13]
  (13) Dye, J. L.; Ceraso, J. M.; Lok, M. T.; Barnett, B. L.; Tehan, F. J. J. Am. Chem. Soc. 1974, 96, 608.
14. [14]
  (14) Tehan, F. J.; Barnett, B. L.; Dye, J. L. J. Am. Chem. Soc. 1974, 96, 7203.
15. [15]
  (15) Chen,W.; Li, Z. R.;Wu, D.; Li, Y.; Sun, C. C.; Gu, F. L.; Aoki, Y. J. Am. Chem. Soc. 2006, 128, 1072.
16. [16]
  (16) Chen,W.; Li, Z. R.;Wu, D.; Li, Y.; Li, R. Y.; Sun, C. C. J. Phys. Chem. A 2005, 109, 2920.
17. [17]
  (17) Wang, F. F.; Li, Z. R.;Wu, D.;Wang, B. Q.; Li, Y.; Li, Z. J.; Chen,W.; Yu, G. T.; Gu, F. L.; Aoki, Y. J. Phys. Chem. B 2008, 112, 1090.
18. [18]
  (18) Kim, J.; Ichimura, A. S.; Huang, R. H.; Redko, M.; Phillips, R. C.; Jackson, J. E.; Dye, J. L. J. Am. Chem. Soc. 1999, 121, 10666.
19. [19]
  (19) Champagne, B.; Perpete, E. A.; Jacquenmin, D.; van Gisbergen; A., S. J.; Baerends, E. J.; Soubra-Ghaoui, C.; Robins, K. A. J. Phys. Chem. A 2000, 104, 4755.
20. [20]
  (20) Champagne, B.; Botek, E.; Nakano, M.; Nitta, T.; Yamaguchi, K. J. Chem. Phys. 2005, 122, 114315.
21. [21]
  (21) Nakano, M.; Kishi, R.; Nitta, T.; Kubo, T.; Nakasuji, K.; Kamada, K.; Ohta, K.; Champagne, B.; Botek, E.; Yamaguchi, K. J. Phys. Chem. A 2005, 109, 885.
22. [22]
  (22) Reed, A. E.;Weinstock, R. B.;Weinhold, F. J. Chem. Phys. 1985, 83, 735.
23. [23]
  (23) Frisch, M. J.; Truchs, G.W.; Schlegel, H. B.; et al . Gaussian 09, Revision A.01; Gaussian Inc.:Wallingford, CT, 2009.
24. [24]
  (24) Dennington, R. T. K.; Millam, J.; Eppinnett, K.; Hovell,W. L.; Gilliland, R. GaussView, version 3.09; Semichem, Inc.: Shawnee Mission, KS, 2003.
25. [25]
  (25) Oudar, J. L.; Chemla, D. S. J. Chem. Phys. 2005, 66, 2664.
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]
  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
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]
  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
7. [7]
  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
8. [8]
  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
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]
  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
11. [11]
  Lubing Qin , Fang Sun , Meiyin Li , Hao Fan , Likai Wang , Qing Tang , Chundong Wang , Zhenghua Tang . 原子精确的(AgPd)₂₇团簇用于硝酸盐电还原制氨：一种配体诱导策略来调控金属核. Acta Physico-Chimica Sinica, 2025, 41(1): 2403008-. doi: 10.3866/PKU.WHXB202403008
12. [12]
  Zuozhong Liang , Lingling Wei , Yiwen Cao , Yunhan Wei , Haimei Shi , Haoquan Zheng , Shengli Gao . Exploring the Development of Undergraduate Scientific Research Ability in Basic Course Instruction: A Case Study of Alkali and Alkaline Earth Metal Complexes in Inorganic Chemistry. University Chemistry, 2024, 39(7): 247-263. doi: 10.3866/PKU.DXHX202310103
13. [13]
  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
14. [14]
  Qilu DU , Li ZHAO , Peng NIE , Bo XU . Synthesis and characterization of osmium-germyl complexes stabilized by triphenyl ligands. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1088-1094. doi: 10.11862/CJIC.20240006
15. [15]
  Zhongxin YU , Wei SONG , Yang LIU , Yuxue DING , Fanhao MENG , Shuju WANG , Lixin YOU . Fluorescence sensing on chlortetracycline of a Zn-coordination polymer based on mixed ligands. Chinese Journal of Inorganic Chemistry, 2024, 40(12): 2415-2421. doi: 10.11862/CJIC.20240304
16. [16]
  Linjie ZHU , Xufeng LIU . Electrocatalytic hydrogen evolution performance of tetra-iron complexes with bridging diphosphine ligands. Chinese Journal of Inorganic Chemistry, 2025, 41(2): 321-328. doi: 10.11862/CJIC.20240207
17. [17]
  Yingran Liang , Fei Wang , Jiabao Sun , Hongtao Zheng , Zhenli Zhu . Construction and Application of a New Experimental Device for Determination of Alkaline Metal Elements by Plasma Atomic Emission Spectrometry Based on Solution Cathode Glow Discharge: An Alternative Approach for Fundamental Teaching Experiments in Emission Spectroscopy. University Chemistry, 2024, 39(5): 380-387. doi: 10.3866/PKU.DXHX202312024
18. [18]
  Xiao SANG , Qi LIU , Jianping LANG . Synthesis, structure, and fluorescence properties of Zn(Ⅱ) coordination polymers containing tetra-alkenylpyridine ligands. Chinese Journal of Inorganic Chemistry, 2024, 40(11): 2124-2132. doi: 10.11862/CJIC.20240158
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]
  Youlin SI , Shuquan SUN , Junsong YANG , Zijun BIE , Yan CHEN , Li LUO . Synthesis and adsorption properties of Zn(Ⅱ) metal-organic framework based on 3, 3', 5, 5'-tetraimidazolyl biphenyl ligands. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1755-1762. doi: 10.11862/CJIC.20240061

Get Citation

PDF

XML

Metrics

PDF Downloads(781)
Abstract views(2542)
HTML views(63)

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

Structures and Nonlinear Optical Properties of the Alkalides M+aza222M′- (M, M′=Li, Na, K)

Metrics

通讯作者: 陈斌, bchen63@163.com

Structures and Nonlinear Optical Properties of the Alkalides M⁺aza222M′^- (M, M′=Li, Na, K)