Nonlinear optical properties, structural and transition state analyses of ionic liquids: DFT and DFT-D2/D3 studies

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dc.authoridKarakaya, Mustafa/0000-0001-6663-9008
dc.contributor.authorArduc, Kursat
dc.contributor.authorKarakaya, Mustafa
dc.date.accessioned2025-03-23T19:40:51Z
dc.date.available2025-03-23T19:40:51Z
dc.date.issued2023
dc.departmentSinop Üniversitesi
dc.description.abstractThis paper includes the structural properties, transition state analysis and NLO properties of the ionic liquids in quantum chemical calculations. Hydrogen bond geometries calculated by B3LYP and omega B97XD approaches have been compared with the crystallographic data in the literature. Transition state analysis have been carried out using Synchronous Transit-Guided Quasi-Newton (STQN) method with QST2 option and Density Functional Theory. Forms according to the positions of the proton on hydrogen bond axes and transition states have been evaluated by relative energy scanning. Interactions between anions and cations in ionic liquids optimizations have been studied by CP approach with D2 and D3 versions of Grimme's dispersion correction. Electric dipole moments, dipole polarizability, first and second dipole hyper polarizability and important components have been calculated, statically and dynamically for ionic liquids. Effective and stable structures in terms of NLO have been evaluated. In addition, B3LYP and omega B97XD functionals approaches have been tested considering Grimme's D2/ D3 dispersion models for lithium interactions with bis(trifluoromethanesulfonyl)amide and methylsulfonate anions.
dc.description.sponsorshipSinop University [MMF-1901.14-01]
dc.description.sponsorshipThis study was financially supported by Sinop University with the project number of MMF-1901.14-01. The authors gratefully acknowledge the support of Sinop University, the presidency of project management office.
dc.identifier.doi10.1016/j.molliq.2023.122489
dc.identifier.issn0167-7322
dc.identifier.issn1873-3166
dc.identifier.scopus2-s2.0-85165366535
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1016/j.molliq.2023.122489
dc.identifier.urihttps://hdl.handle.net/11486/6433
dc.identifier.volume386
dc.identifier.wosWOS:001135670300001
dc.identifier.wosqualityQ1
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofJournal of Molecular Liquids
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.snmzKA_WOS_20250323
dc.subjectIonic liquids
dc.subjectNonlinear optical properties
dc.subjectDensity functional theory
dc.subjectGrimme's dispersion correction
dc.titleNonlinear optical properties, structural and transition state analyses of ionic liquids: DFT and DFT-D2/D3 studies
dc.typeArticle

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