Nuclear spin relaxation driven by intermolecular dipolar interactions: The role of solute-solvent pair correlations in the modeling of spectral density

Article Abstract:

The intermolecular dipolar spin relaxation as driven by the relative diffusion of solvent and solute molecules taking place under a central force field and also the relevant implication for solvation studies are investigated. The results have shown that spectral density functions (SDFs) are sensitive to solute-solvent pair correlation functions that useful inferences can be made on the nature of the solvation shell.

Observations, Molecular spectra

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Computing the NMR spectrum of a bulk ionic liquid phase by QM/MM methods

Article Abstract:

The dependence of [1.sup.H] and [13.sup.C] is investigated experimentally and computationally by NMR chemical shifts of 1-butyl-3-methylimidazolium ([bmim])-based room-temperature ionic liquids on the counteranion ([B[F.sub.4], [MeS[O.sub.4]). It shows that including two anions closest to C2 and H2 in the QM layer, attains a correct spacing of signals.

Analysis, Usage, Nuclear magnetic resonance, Density functionals, Density functional theory, Ionic solutions, Atomic properties, Report

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Preferential solvation and self-association in alcohol-acetonitrile mixtures observed through mass spectrometric analysis of clusters: Influence of alkyl chain length

Article Abstract:

Molecular clusters formed by fragmentation of liquid droplets of alcohol (methanol or n-butanol)-acetonitile mixtures are detected and analyzed by means of a specially designed mass spectrometer. In the methanol-acetonitrile mixture, methanol clusters retain a sizable magnitude through most of the composition range.

Methods, Alcohols

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