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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
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