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Structural characterization of linear dimeric and cyclic tetrameric liquid crystalline siloxane derivatives

The phase behaviour and the structural characterization of a new series of linear dimeric and cyclic tetrameric molecules which contain three distinct parts, a cyanobiphenyl aromatic core (A), a paraffin chain (P) and a central siloxane group (B) with the A-P-B-P-A sequence, are described. Incompatible with one another, these parts tend to locate themselves in three separate sub-layers superposed in a partially bilayered smectic A structure. Each sub-layer adapts its internal structure in order to be appropriate for superposition, as in the case of organosiloxane molecules with the A-P-B sequence reported previously.     

Adding a third dimension to operando spectroscopy: a combined UV-Vis, Raman and XAFS setup to study heterogeneous catalysts under working conditions

The potential of combined operando UV-Vis/Raman/XAFS has been explored by studying the active site and deactivation mechanism of silica- and alumina-supported molybdenum oxide catalysts under propane dehydrogenation conditions.     

Hydrogen incorporation in diamond: the vacancy-hydrogen complex

We report the identification of the vacancy-hydrogen complex in single crystal diamond synthesized by chemical vapor deposition. The S=1 defect is observed by electron paramagnetic resonance in the negative charge state. The hydrogen atom is bonded to one of the carbon atoms neighboring the vacancy. Unlike the analogous defect in silicon, no symmetry lowering reconstruction occurs between the three remaining carbon dangling orbitals. The very small measured hydrogen hyperfine interaction is explained by dipolar coupling between the hydrogen and the unpaired electron probability density delocalized on the three equivalent carbon neighbors.     

Hydrogen incorporation in diamond: the nitrogen-vacancy-hydrogen complex

We report the identification of the nitrogen-vacancy-hydrogen complex in a freestanding nitrogen-doped isotopically engineered single crystal diamond synthesized by chemical vapor deposition. The hydrogen atom is located in the vacancy of a nearest-neighbor nitrogen-vacancy defect and appears to be bonded to the nitrogen atom maintaining the trigonal symmetry of the center. The defect is observed by electron paramagnetic resonance in the negative charge state in samples containing a suitable electron donor (e.g., substitutional nitrogen N(0)(S)).     

Theoretical study of the o-methyl substituent effect in hydrogen bonds

The relatively large differences in D_e and R_e obtained at the STO-3G level for hydrogen bonded dimers of water, methanol and dimethyl ether, and which correlate monotonically with atomic charges, are strongly attenuated with extended basis sets, and relationships among D_e,R_e, and electron populations are reversed. Ratios of D_eR_e products for pairs of proton donors (acceptors) with a common acceptor (donor), however, are constant for a given basis set.     

Study of continuum gamma rays following low angular momentum reactions

The continuum γ-rays following the reaction ¹⁶⁶Er(α, 2n)¹⁶⁸Yb have been studied at bombarding energies of 21, 27 and 36 MeV. The shape of the statistical γ-rays below 1 MeV was deduced. A low energy bump at ～300 keV was observed. This may arise from transitions along bands at and above the pairing gap.