Association and Diffusion of Li(+) in Carboxymethylcellulose Solutions for Environmentally Friendly Li-ion Batteries.

Carboxymethylcellulose (CMC) has been proposed as a polymeric binder for electrodes in environmentally friendly Li-ion batteries. Its physical properties and interaction with Li(+) ions in water are interesting not only from the point of view of electrode preparation-processability in water is one of the main reasons for its environmental friendliness-but also for its possible application in aqueous Li-ion batteries. We combine molecular dynamics simulations and variable-time pulsed field gradient spin-echo (PFGSE) NMR spectroscopy to investigate Li(+) transport in CMC-based solutions.

Importance of C*-H based modes and large amplitude motion effects in vibrational circular dichroism spectra: the case of the chiral adduct of dimethyl fumarate and anthracene.

The role played by the C*-H based modes (C* being the chiral carbon atom) and the large amplitude motions in the vibrational absorption (VA) and vibrational circular dichroism (VCD) spectra is investigated. The example of an adduct of dimethyl fumarate and anthracene, i.e.

Chiroptical phenomena in reverse micelles: the case of (1R,2S)-dodecyl (2-hydroxy-1-methyl-2-phenylethyl)dimethylammonium bromide (DMEB).

(1R,2S)-Dodecyl(2-hydroxy-1-methyl-2-phenylethyl)dimethylammonium bromide (DMEB) aggregates dispersed in carbon tetrachloride have been investigated by Fourier transform infrared (FT-IR), vibrational circular dichroism (VCD) and (1)H nuclear magnetic resonance (NMR) spectroscopy at various surfactant concentration and water-to-surfactant molar ratio. Experimental data indicate that, even at the lowest investigated concentration and in absence of added water, DMEB molecules associate in supramolecular assemblies. At higher DMEB concentration the aggregates can confine water molecules, making it plausible to think that DMEB form reverse micelles and that water molecules are quite uniformly distributed among them and mainly located in the proximity of surfactant head groups.

Triggering dissymmetry in achiral dye molecules by chiral solvents: Circular dichroism experiments and DFT calculations.

The electronic circular dichroism spectra of achiral product "Lumogen F Red" (ROT-300) in four different chiral solvents are recorded at different temperatures. DFT calculations allow to identify two enantiomeric conformers for ROT-300. In vacuo they are equally populated; in chiral solvents one enantiomer prevails.

Fast proton conduction in hydrogen bonded microheterogeneous systems: bis(2-ethylhexyl)phosphoric acid/N-methyl formamide liquid mixtures.

Structural and dynamical properties of bis(2-ethylhexyl)phosphoric acid (HDEHP)/N-methyl formamide (NMF) liquid mixtures in the whole composition range have been investigated by Fourier Transform Infrared spectroscopy (FT-IR), X-rays Diffraction (XRD), and AC complex impedance spectroscopy. Driven by hydrogen bond interactions among HDEHP PO(4)H group and NMF CO and NH groups, and also by steric effects among the HDEHP alkyl chains, the system microstructure is mainly characterized by the coexistence of spatially separated hydrophilic and hydrophobic nanodomains showing local organization and short-range order. The evolution of this structural feature with system composition has been highlighted by FT-IR and XRD.