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.accessioned2024-07-22T08:05:08Z
dc.date.available2024-07-22T08:05:08Z
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.issn01677322
dc.identifier.urihttp://akademikarsiv.cbu.edu.tr:4000/handle/123456789/13005
dc.language.isoEnglish
dc.publisherElsevier B.V.
dc.subjectDensity functional theory
dc.subjectDipole moment
dc.subjectElectric fields
dc.subjectMolecular orbitals
dc.subjectNegative ions
dc.subjectNonlinear optics
dc.subjectOptical properties
dc.subjectPhysicochemical properties
dc.subjectPositive ions
dc.subjectBulk properties
dc.subjectDensity-functional-theory
dc.subjectElectric field induced
dc.subjectHyperpolarizabilities
dc.subjectImidazolium cation
dc.subjectNonlinear optical phenomenon
dc.subjectNonlinear optical properties
dc.subjectPhysicochemical property
dc.subjectStrong electric fields
dc.subjectTheory model
dc.subjectIonic liquids
dc.titleAnionic dependency of electronic and nonlinear optical properties of ionic liquids
dc.typeArticle

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