Investigation of the interionic interactions and spectroscopic features of 1-Octyl-3-methylimidazolium chloride, tetrafluoroborate, and hexafluorophosphate ionic liquids: An experimental survey and DFT modeling

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dc.contributor.authorBilgili S.
dc.contributor.authorBardak F.
dc.contributor.authorKose E.
dc.contributor.authorAtac A.
dc.date.accessioned2024-07-22T08:04:13Z
dc.date.available2024-07-22T08:04:13Z
dc.date.issued2022
dc.description.abstractThis study presents the spectroscopic and electronic properties of some imidazole-based ionic liquids (ILs) consisting of 1-Octyl-3-methylimidazolium cation and chloride, tetrafluoroborate, and hexafluorophosphate anions from experimental and theoretical perspectives. The ground state structural and vibrational characteristics of the ionic liquids have been achieved through Density Functional Theory (DFT) calculations at the Becke's and the Lee–Yang–Parr (B3LYP) and 6–311++G(d,p) level of theory in Gaussian 16. The electronic and magnetic features of the ILs have been examined by using electronic absorption spectra and Nuclear Magnetic Resonance spectroscopy (NMR) techniques along with the calculations from Time-Dependent Density Functional Theory (TD-DFT) and using Gauge-Including Atomic Orbital (GIAO) method. The intra- and interionic noncovalent interactions in the ionic liquids have been revealed via the electron density analysis based on the Atoms in Molecules (AIM) approach, and decomposed as hydrogen bonding, van der Waals interactions, and steric effects via Reduced Density Gradient (RDG) analysis. To gain insight into the possible effects of anion-cation interaction on the physicochemical properties of ionic liquids, interionic interactions, reactivity properties, topological critical points, and electrostatic potential surfaces were obtained. These interactional characteristics were interpreted in terms of both the anion dependency and interaction type. Notably, the results of this study were evaluated together with the results obtained from our previous study on ILs consisting of the same anions with the 1-Hexyl-3-methylimidazolium cation to achieve the effects of the extension in the chain length of the cation in the presence of the same anion on the spectroscopic and electronic properties of ionic liquids. © 2022 Elsevier B.V.
dc.identifier.DOI-ID10.1016/j.molstruc.2022.132912
dc.identifier.issn00222860
dc.identifier.urihttp://akademikarsiv.cbu.edu.tr:4000/handle/123456789/12602
dc.language.isoEnglish
dc.publisherElsevier B.V.
dc.subjectChlorine compounds
dc.subjectDensity functional theory
dc.subjectDensity of liquids
dc.subjectElectronic properties
dc.subjectGround state
dc.subjectHydrogen bonds
dc.subjectNegative ions
dc.subjectNuclear magnetic resonance spectroscopy
dc.subjectPhysicochemical properties
dc.subjectPositive ions
dc.subjectQuantum chemistry
dc.subjectVan der Waals forces
dc.subjectAtoms in Molecules
dc.subjectDensity-functional-theory
dc.subjectFT-Raman
dc.subjectHexafluorophosphates
dc.subjectInteraction features
dc.subjectInterionic interactions
dc.subjectMethylimidazolium chloride
dc.subjectNuclear magnetic resonance spectroscopy
dc.subjectSpectroscopic features
dc.subjectTetrafluoroborates
dc.subjectIonic liquids
dc.titleInvestigation of the interionic interactions and spectroscopic features of 1-Octyl-3-methylimidazolium chloride, tetrafluoroborate, and hexafluorophosphate ionic liquids: An experimental survey and DFT modeling
dc.typeArticle

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