Search results for "Far-ir spectroscopy"

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Structure and vibrational features of the protic ionic liquid 1,8-diazabicyclo[5.4.0]-undec-7-ene-8-ium bis(trifluoromethanesulfonyl)amide, [DBUH][TF…

2022

Abstract The Protic Ionic Liquid (PIL) formed by neutralization of the super-strong base 1,7-diazabicyclo[5.4.0]undec-7-ene (DBU) with the super-strong acid bis(trifluoromethanesulfonyl)-imide (TFSI), indicated as [DBUH][TFSI], has been investigated. Its chemical physical properties and structural features have been explored using a synergy of experimental and computational tools. Molecular Dynamics-rationalised X-ray diffraction patterns highlight the major role played by hydrogen bonding (HB) in affecting morphology in this PIL. A comparison between HB features in this and in related PILs has been presented, on the base of far-IR experiments and DFT analysis. Indications of a weaker HB in…

Hydrogen bondingMaterials scienceProtic Ionic LiquidBase (chemistry)DFT calculationMolecular Dynamics010402 general chemistry01 natural scienceschemistry.chemical_compoundDFT calculation; Far-ir spectroscopy; Hydrogen bonding; Molecular Dynamics; Protic Ionic Liquid; X-ray scatteringPhase (matter)Materials ChemistryFar-ir spectroscopyPhysical and Theoretical ChemistryConformational isomerismSpectroscopychemistry.chemical_classification010405 organic chemistryHydrogen bondX-ray scatteringCondensed Matter PhysicsAtomic and Molecular Physics and Optics0104 chemical sciencesElectronic Optical and Magnetic MaterialsCrystallography18-Diazabicyclo[5.4.0]undec-7-enechemistryAbsorption bandIonic liquidDispersion (chemistry)Journal of Molecular Liquids

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