Modeling NMR Chemical Shift Tensors

Holmes, Sean T.; Iuliucci, Robbie J.

doi:10.1007/978-3-319-28275-6_77-1

Cited by 1 publication

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References 79 publications

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“…It is worth mentioning that computational NMR spectroscopy has been also successfully applied to solid-state NMR, for example to study polymorph structures or inorganic systems [13][14][15][16]. In such cases, chemical shift anisotropy information complement the set of NMR parameters that can be used for a comparison with experimental data [17][18][19]. However, the structural elucidation of unknown complex natural substances cannot relinquish the abundance of information, especially concerning proton resonances, available in the high-resolution liquid state NMR spectra.…”

Section: Introductionmentioning

confidence: 99%

Computational NMR Spectroscopy of Ionic Liquids: [C4C1im]Cl/Water Mixtures

Saielli

2020

Molecules

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In this work, I have analyzed the structure of binary mixtures of 1-butyl-3-methylimidazolium chloride ionic liquid, [C4C1im]Cl, and water, using computational NMR spectroscopy. The structure of the complex fluid phase, where the ionic and hydrophobic nature of ionic liquids is further complicated by the addition of water, is first generated by classical Molecular Dynamics (MD) and then validated by calculating the NMR properties with DFT at the ONIOM(B3LYP/cc-pVTZ//B3LYP/3-21G) on clusters extracted during the MD trajectories. Three ionic liquid/water mixtures have been considered with the [C4C1im]Cl mole fraction of 1.00, 0.50, and 0.01, that is the pure ionic liquid [C4C1im]Cl, the equimolar [C4C1im]Cl/water mixture, and a diluted solution of [C4C1im]Cl in water. A good agreement is obtained with published experimental data that, at the same time, validates the structural features obtained from the MD and the force field used, and provides an example of the power of NMR spectroscopy applied to complex fluid phases.

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Section: Introductionmentioning

confidence: 99%

Computational NMR Spectroscopy of Ionic Liquids: [C4C1im]Cl/Water Mixtures

Saielli

2020

Molecules

View full text Add to dashboard Cite

show abstract

Modeling NMR Chemical Shift Tensors

Cited by 1 publication

References 79 publications

Computational NMR Spectroscopy of Ionic Liquids: [C4C1im]Cl/Water Mixtures

Computational NMR Spectroscopy of Ionic Liquids: [C4C1im]Cl/Water Mixtures

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