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.accessioned2024-07-18T11:39:42Z
dc.date.available2024-07-18T11:39:42Z
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] , [BE4] , [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-ccPVTZ. 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. (C) 2021 Elsevier B.V. All rights reserved.
dc.identifier.issn0167-7322
dc.identifier.other1873-3166
dc.identifier.urihttp://akademikarsiv.cbu.edu.tr:4000/handle/123456789/1839
dc.language.isoEnglish
dc.publisherELSEVIER
dc.subjectKERR-EFFECT SPECTRA
dc.subjectMOLECULAR-DYNAMICS SIMULATIONS
dc.subjectNANOSTRUCTURAL ORGANIZATION
dc.subjectSPECTROSCOPIC FEATURES
dc.subjectPOPULATION ANALYSIS
dc.subjectSOLVENT
dc.subjectFIELD
dc.subjectMIXTURES
dc.subjectPROTEINS
dc.subjectINSIGHTS
dc.titleAnionic dependency of electronic and nonlinear optical properties of ionic liquids
dc.typeArticle

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