Anionic dependency of electronic and nonlinear optical properties of ionic liquids

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dc.contributor.authorBardak F.
dc.contributor.authorBardak C.
dc.contributor.authorKaraca C.
dc.contributor.authorKose E.
dc.contributor.authorBilgili S.
dc.contributor.authorAtac A.
dc.date.accessioned2025-04-10T11:05:06Z
dc.date.available2025-04-10T11:05:06Z
dc.date.issued2022
dc.description.abstractNonlinear optical phenomena play significant roles in the bulk properties and responsive characteristics of ionic liquids, especially when used under strong electric fields. The variability of the anion-cation pair in ionic liquids makes them designer solvents; thus, the anion or cation dependency of the physicochemical properties should be understood in depth. Accordingly, the electric field-induced characteristics of eight ionic liquids with [Br]−, [BF4]−, [PF6]−, [Ac]−, [TFAc]−, [MS]−, [NTf2]−, and [Tos]− anions paired with the 1-butyl-3-methyl imidazolium cation were investigated using density functional theory modeling at four theoretical levels: B3LYP-6-31G(d), M06-2X 6-31G(d), M06-2X 6-311++G(d,p), and M06-2X aug-cc-PVTZ. The frontier molecular orbitals, electrostatic potential surface, and electron density difference maps were obtained to visualize the electrostatic characteristics. The permanent electric dipole moment, linear electric polarizability, and first-order and second-order hyperpolarizabilities were also determined. While the static dipole moment and dipole polarizabilities could be obtained using low-level quantum chemistry at a satisfactory level, the functionalization of more intensive methods was required to accurately obtain the nonlinear optical properties. © 2021 Elsevier B.V.
dc.identifier.DOI-ID10.1016/j.molliq.2021.117030
dc.identifier.urihttp://hdl.handle.net/20.500.14701/45833
dc.publisherElsevier B.V.
dc.titleAnionic dependency of electronic and nonlinear optical properties of ionic liquids
dc.typeArticle

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