碱金属化物M+aza222M′- (M, M′=Li, Na, K)的结构及非线性光学性质

doi:10.3866/PKU.WHXB201112212

Abstract

Abstract: 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.

Key words: Density functional theory, Nonlinear optics, Alkalide, First hyperpolarizability, Cryptand complexant

MSC2000:

O641

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 Phys. -Chim. Sin., 2012, 28(03): 555-560.

References

(1) Eaton, D. F. Science 1991, 253, 281.

(2) Geskin, V. M.; Lambert, C.; Bre′das, J. L. J. Am. Chem. Soc. 2003, 125, 15651.

(3) Nakano, M.; Fujita, H.; Takahata, M.; Yamaguch, K. J. Am. Chem. Soc. 2002, 124, 9648.

(4) Kirtman, B.; Champagne, B.; Bishop, D. M. J. Am. Chem. Soc. 2000, 122, 8007.

(5) Avramopoulos, A.; Reis, H. L. J.; Papadopoulos, M. G. J. Am. Chem. Soc. 2004, 126, 6179.

(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) 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) Li, Y.; Li, Z. R.;Wu, D.; Li, R. Y.; Hao, X. Y.; Sun, C. C. J. Phys. Chem. B 2004, 108, 3145.

(9) Chen,W.; Li, Z. R.; Li, Y.; Sun, C. C.; Gu, F. L.; Aoki, Y. J. Am. Chem. Soc. 2006, 128, 1072.

(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) 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) Jing, Y. Q.; Li, Z. R.;Wu, D.; Li, Y.;Wang, B. Q.; Gu, F. L. J. Phys. Chem. B 2006, 110, 11725.

(13) Dye, J. L.; Ceraso, J. M.; Lok, M. T.; Barnett, B. L.; Tehan, F. J. J. Am. Chem. Soc. 1974, 96, 608.

(14) Tehan, F. J.; Barnett, B. L.; Dye, J. L. J. Am. Chem. Soc. 1974, 96, 7203.

(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) Chen,W.; Li, Z. R.;Wu, D.; Li, Y.; Li, R. Y.; Sun, C. C. J. Phys. Chem. A 2005, 109, 2920.

(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) 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) 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) Champagne, B.; Botek, E.; Nakano, M.; Nitta, T.; Yamaguchi, K. J. Chem. Phys. 2005, 122, 114315.

(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) Reed, A. E.;Weinstock, R. B.;Weinhold, F. J. Chem. Phys. 1985, 83, 735.

(23) Frisch, M. J.; Truchs, G.W.; Schlegel, H. B.; et al . Gaussian 09, Revision A.01; Gaussian Inc.:Wallingford, CT, 2009.
(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) Oudar, J. L.; Chemla, D. S. J. Chem. Phys. 2005, 66, 2664.

[1]	Xingang Fei, Haiyan Tan, Bei Cheng, Bicheng Zhu, Liuyang Zhang. 2D/2D Black Phosphorus/g-C₃N₄ S-Scheme Heterojunction Photocatalysts for CO₂ Reduction Investigated using DFT Calculations [J]. Acta Phys. -Chim. Sin., 2021, 37(6): 2010027-0.
[2]	Yunfei Wang, Jianhua Liu, Mei Yu, Jinyan Zhong, Qisen Zhou, Junming Qiu, Xiaoliang Zhang. SnO₂ Surface Halogenation to Improve Photovoltaic Performance of Perovskite Solar Cells [J]. Acta Phys. -Chim. Sin., 2021, 37(3): 2006030-0.
[3]	Xuezhu Xiao, Xiaofang Cao, Dongbo Zhao, Chunying Rong, Shubin Liu. Quantification of Molecular Basicity for Amines: a Combined Conceptual Density Functional Theory and Information-Theoretic Approach Study [J]. Acta Physico-Chimica Sinica, 2020, 36(11): 1906034-0.
[4]	Zhichao Huang,Yazhong Dai,Xiaojie Wen,Dan Liu,Yuxuan Lin,Zhen Xu,Jian Pei,Kai Wu. Conformational Switching of Verdazyl Radicals on Au(111) [J]. Acta Physico-Chimica Sinica, 2020, 36(1): 1907043-0.
[5]	Qiang CHEN,Li-Xue JIANG,Hai-Fang LI,Jiao-Jiao CHEN,Yan-Xia ZHAO,Sheng-Gui HE. Thermal Activation of Methane by Diatomic Vanadium Boride Cations [J]. Acta Physico-Chimica Sinica, 2019, 35(9): 1014-1020.
[6]	Dan WANG,Xunlei DING,Henglu LIAO,Jiayu DAI. Methane Activation on (Au/Ag)₁-Doped Vanadium Oxide Clusters [J]. Acta Physico-Chimica Sinica, 2019, 35(9): 1005-1013.
[7]	Mengru HAN,Yanan ZHOU,Xuan ZHOU,Wei CHU. Tunable Reactivity of MNi₁₂ (M = Fe, Co, Cu, Zn) Nanoparticles Supported on Graphitic Carbon Nitride in Methanation [J]. Acta Physico-Chimica Sinica, 2019, 35(8): 850-857.
[8]	Yue ZHAO,Jiatong CUI,Jichuang HU,Jiabi MA. Reactivities of VO_1–4⁺ Toward n-C_mH_2m+2 (m = 3, 5, 7) as Functions of Oxygen Content and Carbon Chain Length [J]. Acta Phys. -Chim. Sin., 2019, 35(5): 531-538.
[9]	Martínez GONZÁLEZ Marco,Carlos CÁRDENAS,Juan I. RODRÍGUEZ,Shubin LIU,Farnaz HEIDAR-ZADEH,Ramón Alain MIRANDA-QUINTANA,Paul W. AYERS. Quantitative Electrophilicity Measures [J]. Acta Phys. -Chim. Sin., 2018, 34(6): 662-674.
[10]	Paul W. AYERS,Mel LEVY. Levy Constrained Search in Fock Space: An Alternative Approach to Noninteger Electron Number [J]. Acta Phys. -Chim. Sin., 2018, 34(6): 625-630.
[11]	Tian LU,Qinxue CHEN. Revealing Molecular Electronic Structure via Analysis of Valence Electron Density [J]. Acta Phys. -Chim. Sin., 2018, 34(5): 503-513.
[12]	Farnaz HEIDAR-ZADEH,Paul W. AYERS. Generalized Hirshfeld Partitioning with Oriented and Promoted Proatoms [J]. Acta Phys. -Chim. Sin., 2018, 34(5): 514-518.
[13]	Yueqi YIN,Mengxu JIANG,Chunguang LIU. DFT Study of POM-Supported Single Atom Catalyst (M₁/POM, M = Ni, Pd, Pt, Cu, Ag, Au, POM = [PW₁₂O₄₀]^3-) for Activation of Nitrogen Molecules [J]. Acta Phys. -Chim. Sin., 2018, 34(3): 270-277.
[14]	Fanhua YIN,Kai TAN. Density Functional Theory Study on the Formation Mechanism of Isolated-Pentagon-Rule C₁₀₀(417)Cl₂₈ [J]. Acta Phys. -Chim. Sin., 2018, 34(3): 256-262.
[15]	Robert C MORRISON. Fukui Functions for the Temporary Anion Resonance States of Be^-, Mg^-, and Ca^- [J]. Acta Phys. -Chim. Sin., 2018, 34(3): 263-269.

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

PDF

Like

Knowledge

Abstract

Cite this article

share this article

References

Related Articles 15

Metrics

Comments

Recommended 0

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

PDF

Like

Knowledge

Abstract

Cite this article

share this article

References

Related Articles 15

Metrics

Comments

Recommended 0

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