Theoretical study of the second-order nonlinear optical properties of ionic liquids

The second-order nonlinear optical properties of ionic liquids formed by [EMIM]+, [BMIM]+, [MePyrr]+, and [BuPy]+ cations in conjunction with four anions, [BF4]−, [NO3]−, [CF3COO]−, and [PF6]−, were carried out at the framework of the Density Functional Theory. First, we determine the first hyperpol...

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Bibliographic Details
Published in:Journal of molecular liquids 2018-11, Vol.269, p.833-838
Main Authors: Castellanos Águila, J.E., Trejo-Durán, M.
Format: Article
Language:English
Subjects:
DFT
Ionic liquids
Nonlinear optical properties
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Summary:The second-order nonlinear optical properties of ionic liquids formed by [EMIM]+, [BMIM]+, [MePyrr]+, and [BuPy]+ cations in conjunction with four anions, [BF4]−, [NO3]−, [CF3COO]−, and [PF6]−, were carried out at the framework of the Density Functional Theory. First, we determine the first hyperpolarizability for all ions and later, we study the local interactions between the ions to find the key factor that determines their nonlinear optical properties of ionic liquids. The results show that [BuPy]+[CF3COO]−, [BuPy]+[NO3]−, [BuPy]+[BF4]−, and [BMIM]+[NO3]− systems have large first hyperpolarizabilities and can be treated as a good candidate for nonlinear optical devices. •DFT theory has been used to calculate second order nonlinear optical properties.•Interaction between several anions and cations was investigated.•First hyperpolarizability and energy gap present an inverse relationship in all ion pairs.
ISSN:0167-7322
1873-3166
DOI:10.1016/j.molliq.2018.08.057