External field intensity and wavelength dependency from IR to deep UV of linear and nonlinear optical properties of 1-butyl-3-methylimidazolium dicyanamide ionic liquid

dc.contributor.authorBardak F.
dc.contributor.authorBardak C.
dc.date.accessioned2024-07-22T08:02:04Z
dc.date.available2024-07-22T08:02:04Z
dc.date.issued2023
dc.description.abstractThe electronic structure, inter-ionic interactions and charge transfer, polarizability, and first-order and second-order hyperpolarizabilities of 1-butyl-3-methylimidazolium dicyanamide ionic liquid have been explored via modeling at M06-2X/6-311++G(d,p) level of theory. External field intensity dependence of electronic properties was investigated by utilization of field intensity from 0.0001 to 0.002 au applied in the direction of anion-cation. Interionic interactions have been characterized through the reduced density gradient method to reveal and distinguish hydrogen bonding and other non-covalent interactions. Extraordinary bonding interactions were observed between the anion and ring system of the cation. Electronic excitation characteristics were analyzed based on the inter-fragment charge transfer method to distinguish charge transfer contributions from local excitations. Static and dynamic nonlinear optical parameters namely the total dipole moment μ, the mean polarizability α(0,0) and α(−ω; ω), the anisotropy of polarizability Δα(0,0) and Δα(−ω; ω) the first hyperpolarizability in the direction of dipole moment β(0,0,0), β(−ω; ω,0), and β (−2ω; ω,ω), the average second hyperpolarizability γ(0;0,0,0), γ(−ω; ω,0,0) and γ(−2ω; ω,ω,0) have been calculated for specific laser wavelengths corresponding to the UV, visible, and infrared region. Thus, a novel way of mapping the field intensity and wavelength dependence of NLO properties was achieved. The hyperpolarizability calculations indicate that 1-butyl-3-methylimidazolium dicyanamide has a significant potential to be used in electro-optics Pockels effect, second-harmonic generation, and electro-optical Kerr effect applications. NLO property maps indicate that the wavelength dependence in the IR and visible region is almost ignorable when compared with that of the UV region where the first hyperpolarizabilities can increase by ten thousand and the second hyperpolarizabilities can reach up to ten billion times. © 2023 Elsevier B.V.
dc.identifier.DOI-ID10.1016/j.molliq.2023.123014
dc.identifier.issn01677322
dc.identifier.urihttp://akademikarsiv.cbu.edu.tr:4000/handle/123456789/11699
dc.language.isoEnglish
dc.publisherElsevier B.V.
dc.subjectCharge transfer
dc.subjectDipole moment
dc.subjectElectronic properties
dc.subjectElectronic structure
dc.subjectGradient methods
dc.subjectHydrogen bonds
dc.subjectIonic liquids
dc.subjectKerr electrooptical effect
dc.subjectNonlinear optics
dc.subjectOptical Kerr effect
dc.subjectPolarization
dc.subjectDensity-functional-theory
dc.subjectDicyanamide
dc.subjectExternal fields
dc.subjectField intensity
dc.subjectFirst hyperpolarizabilities
dc.subjectHyperpolarizabilities
dc.subjectIntensity dependence
dc.subjectNonlinear optical properties
dc.subjectPolarizabilities
dc.subjectSecond hyperpolarizabilities
dc.subjectDensity functional theory
dc.titleExternal field intensity and wavelength dependency from IR to deep UV of linear and nonlinear optical properties of 1-butyl-3-methylimidazolium dicyanamide ionic liquid
dc.typeArticle

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