Effect of Halogenation on the Nonlinear Optical Properties of Guanidine Acetate

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Abstract Halogenated guanidium acetate (GXA)-based non-linear optical (NLO) crystals are promising in the application of NLO field. But the research on this series of NLO crystals remains non-systematic. In this work, a series of tri-halogenated (trifluoro-, trichloro-, and tribromo-) and chlorinated guanidine acetate (GAc) systems were investigated. The structure, NLO properties and structure-activity relationship of this series of GXAs were studied by quantum chemical calculation. The possible mechanism of the halogenation effect was discussed. The results show that halogenated atoms significantly affect the molecular conformation of GXA. They also originally change the supramolecular packing by participating in strong hydrogen bonding interactions in different modes. Halogenation adjusts the energy gap (E_gap) of GXA by affecting their molecular LUMO. The average dipole moment (μ_total) and average polarizability <α> of GXA increase with both increasing number of halogen atoms and enlarging halogen atoms. The hyperpolarizability properties generally decreases relative to GAc, but the effects are complex. The average first hyperpolarizability (β_total) decreases as the number of halogen atoms increases, while the average second hyperpolarizability (<γ>) raises with enlarging halogen atoms. In addition, no significant correlation among E_gap and μ_total and <γ> was found.

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	Articles by authors
	Li Huina
	Pei Tiezhu
	Wang Qi
	Xie Chuang

Keywords： nonlinear optical crystal； halogenation effect； guanidine acetate； quantum chemical calculation

Received 2020-03-01;

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Li Huina, Pei Tiezhu, Wang Qi, Xie Chuang.Effect of Halogenation on the Nonlinear Optical Properties of Guanidine Acetate[J] Chemcial Industry and Engineering, 2020,V37(5): 31-36

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