1\text{}^{1}H NMR Study of Molecular Dynamics of 4-apyH Cation under High Hydrostatic Pressure

Polycrystalline [4-NH$\text{}_{2}$C$\text{}_{5}$H$\text{}_{4}$NH] SbCl$\text{}_{4}$ and [4-NH$\text{}_{2}$C$\text{}_{5}$H$\text{}_{4}$NH] SbCl$\text{}_{6}$ have been investigated by proton NMR methods between 120 K and 370 K under hydrostatic pressure of 0.1 and 520 MPa. Reduction in the dipolar second moment is interpreted in terms of cation reorientation. Activation energies characterizing the motion increase with increasing pressure

Formation of Hydrogen Bonds; Hydroxyl and Methyl Groups Dynamics in 2,2-dimethylbutan-1-ol and 2,3-dimethylbutan-2-ol: DFT, IINS and IR Investigations

Dynamics of 2,2-dimethylbutan-1-ol and 2,3-dimethylbutan-2-ol have been studied by experimental spectroscopy methods, i.e., inelastic incoherent neutron scattering and infrared absorption. Experimental results were discussed and compared with the results of the quantum chemical calculations performed by semi-empirical PM3 and the density functional theory methods assuming the isolated molecule and dimer, trimer and tetramer clusters. The density functional theory modelling of vibrational spectra of monomers and OH bonded molecular clusters allows to assign the inter- and intermolecular vibrational modes observed in density of states and absorption spectra

Computationally Supported Neutron Scattering Study of Parent and Chemically Reduced Graphene Oxide

Synthetic graphene oxide (GO) as well as the product of its reducing performed in the regime of hydrogenolysis (rGO) were studied by both elastic and inelastic neutron scattering at low and room temperature conditions. The neutron diffraction patterns were analyzed to confirm stacking structures of both species consisting of 2-3 and ∼7 layers of microsize lateral dimension and the interlayer distances of 7 and 3.5 Å, respectively. The inelastic incoherent neutron scattering spectra were analyzed in the frame of the computationally supported one-phonon amplitude-weighted density of vibrational states G(ω) approximation. Calculations of G(ω) spectra were performed in the framework of semilocal density functional theory. The computational models were adjusted to the atom mass content of both GO and rGO species. The presented study has revealed the retained water in the freshly made GO, corresponding to the relatively low humidity, which further reacts with the oxygen-containing groups at the GO basal planes. The reaction results in the formation of hydroxyls chemically bound to the GO core in the course of the prolong storage of the product under ambient conditions. The analysis of the rGO G(ω) spectrum has disclosed the chemical composition of its circumference attributing the latter to sets of CH units with a minor presence of atomic oxygen. © 2015 American Chemical Society

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Polycrystalline [4-NH$\text{}_{2}$C$\text{}_{5}$H$\text{}_{4}$NH] SbCl$\text{}_{4}$ and [4-NH$\text{}_{2}$C$\text{}_{5}$H$\text{}_{4}$NH] SbCl$\text{}_{6}$ have been investigated by proton NMR methods between 120 K and 370 K under hydrostatic pressure of 0.1 and 520 MPa. Reduction in the dipolar second moment is interpreted in terms of cation reorientation. Activation energies characterizing the motion increase with increasing pressure

Formation of Hydrogen Bonds; Hydroxyl and Methyl Groups Dynamics in 2,2-dimethylbutan-1-ol and 2,3-dimethylbutan-2-ol: DFT, IINS and IR Investigations

Dynamics of 2,2-dimethylbutan-1-ol and 2,3-dimethylbutan-2-ol have been studied by experimental spectroscopy methods, i.e., inelastic incoherent neutron scattering and infrared absorption. Experimental results were discussed and compared with the results of the quantum chemical calculations performed by semi-empirical PM3 and the density functional theory methods assuming the isolated molecule and dimer, trimer and tetramer clusters. The density functional theory modelling of vibrational spectra of monomers and OH bonded molecular clusters allows to assign the inter- and intermolecular vibrational modes observed in density of states and absorption spectra

IINS, MIR, and DFT Investigations of Vibrational Spectra of 3,3-Dimethyl-1-Butanol and 3,3-Dimethyl-2-Butanol

Molecular vibrational spectra in 3, 3-dimethyl-1-butanol, $(CH_3)_3$ $CCH_2CH_2OH$, and 3, 3-dimethyl-2-butanol, $(CH_3)_3CCHOHCH_3$, were measured by the inelastic incoherent neutron scattering and mid infrared spectroscopy and for 3, 3-dimethyl-2-butanol additionally by the far infrared absorption method. Experimental results were discussed and compared with the results of the quantum chemical calculations performed by the density functional theory (DFT/B3LYP/6-311G**) and semi-empirical PM3 calculation methods assuming the isolated molecule approximation

Molecular Reorientations οf N-n-Hexyltetrachlorophthalimide Studied by 1H\text{}^1H NMR

The spin-lattice relaxation times $T_{1}$ and the second moment of $\text{}^{1}H$ NMR line have been employed to study the internal dynamics of protons of N-n-hexyl-tetra-chloro-phthali-mides in the temperature range 80-350 K. The model of internal reorientations has been proposed

Molecular Reorientations οf N-n-Hexyltetrachlorophthalimide Studied by 1

The spin-lattice relaxation times $T_{1}$ and the second moment of $\text{}^{1}H$ NMR line have been employed to study the internal dynamics of protons of N-n-hexyl-tetra-chloro-phthali-mides in the temperature range 80-350 K. The model of internal reorientations has been proposed

Computationally Supported Neutron Scattering Study of Parent and Chemically Reduced Graphene Oxide

Synthetic graphene oxide (GO) as well as the product of its reducing performed in the regime of hydrogenolysis (rGO) were studied by both elastic and inelastic neutron scattering at low and room temperature conditions. The neutron diffraction patterns were analyzed to confirm stacking structures of both species consisting of 2-3 and ∼7 layers of microsize lateral dimension and the interlayer distances of 7 and 3.5 Å, respectively. The inelastic incoherent neutron scattering spectra were analyzed in the frame of the computationally supported one-phonon amplitude-weighted density of vibrational states G(ω) approximation. Calculations of G(ω) spectra were performed in the framework of semilocal density functional theory. The computational models were adjusted to the atom mass content of both GO and rGO species. The presented study has revealed the retained water in the freshly made GO, corresponding to the relatively low humidity, which further reacts with the oxygen-containing groups at the GO basal planes. The reaction results in the formation of hydroxyls chemically bound to the GO core in the course of the prolong storage of the product under ambient conditions. The analysis of the rGO G(ω) spectrum has disclosed the chemical composition of its circumference attributing the latter to sets of CH units with a minor presence of atomic oxygen. © 2015 American Chemical Society