Biradical character of linear π-conjugated oligomer dications composed of thiophene, pyrrole, and methylthio end-capping units

Combined DFT calculations and UV-vis-NIR, ESR, and SQUID measurements revealed that the ground-state electronic structure of a linear π-conjugated oligomer dication composed of two pyrrole and six or seven thiophene rings and methylthio end-capping units is dominated by a singlet biradical character.     

A maximal domain for strategy-proof and no-vetoer rules in the multi-object choice model

Following “Barberà et al. (1991, Econometrica 59:595–609)”, we study rules (or social choice functions) through which agents select a subset from a set of objects. We investigate domains on which there exist nontrivial strategy-proof rules. We establish that the set of separable preferences is a maximal domain for the existence of rules satisfying strategy-proofness and no-vetoer.     

Structural determination of carvone, a component of spearmint, by means of gas electron diffraction augmented by theoretical calculations

The molecular structure and conformation of carvone, a compound with a minty odor, were investigated by means of gas electron diffraction supported by theoretical calculations. Electron diffraction patterns were recorded by heating the nozzle up to 128 °C to obtain enough scattering intensity. The infrared spectrum was also measured by using an absorption cell with a path length of 10 m. The obtained molecular scattering intensities were analyzed with the aid of theoretical calculations and infrared spectroscopy. It was revealed that the experimental data are well reproduced by assuming that carvone consists of a mixture of three conformers that have the isopropenyl group in the equatorial position and mutually differ in the torsional angle around the single bond connecting the ring and the isopropenyl group. It was also found that the puckering amplitude of the ring of carvone is close to those of menthol and isomenthol, a minty compound and its nonminty isomer. The determined structural parameters (r_g and ∠_α) of the most abundant conformer of carvone are as follows: 〈r(C-C)〉=1.520(3) Å; 〈r(CC)〉=1.360(5) Å; r(CO)=1.225(5) Å; 〈r(C-H)〉=1.104(4)Å; 〈∠CC-C〉=121.1(5)°; 〈∠C-C-C〉=110.4(5)°; ∠C-CO-C=117.1(14)°; 〈∠C-C-H〉=111.1(13)°. Angle brackets denote average values and parenthesized values are the estimated limits of error (3σ) referring to the last significant digit.     

Measuring Light Field of Light Source with High Directional Resolution Using Mirrored Ball and Pinhole Camera

This paper presents a method of measuring a light field of a light source with high directional resolution using a mirrored ball and a pinhole camera. The light field describes a spatial and directional distribution of radiances from the light source. The directional distribution is expanded by a reflection on the mirrored ball, and the radiances are measured by a charge-coupled device (CCD) camera with a pinhole lens. The light source is laterally moved by a robot arm to measure the directionally expanded light field, and each pixel on a CCD can obtain the radiances from the light source through the pinhole lens with high directional resolution. The light field is estimated from the pixel value and the position of each pixel using a ray tracing technique. The light field of a krypton lamp was experimentally measured by the proposed method, and the accuracy of the measurement was evaluated against the irradiances measured by a spectro-radiometer at sample points.     

Thiophene-fused phospholo[3,2-b]phospholes and their dichalcogenides: Synthesis and structure–photophysical properties relationships

The PCl₃-promoted intramolecular cascade cyclization produced a series of thiophene-fused phospholo[3,2-b]phosphole derivatives, including non-oxidized 2, dioxides 3, and disulfides 4. These derivatives exhibit significantly red-shifted absorptions and fluorescences compared with their benzene-fused analogues. Among the thiophene-fused series, the non-oxidized 2 has the highest fluorescence quantum yield of 0.95. This trend is in contrast to that observed for the benzene analogues, in which a dioxide derivative shows the most intense fluorescence.     

Mössbauer study of the transition metal phosphorus trichalcogenide FePS3 and spin glass Mn0.5Fe0.5PS3

The transition metal phosphorus trichalcogenides MnPS₃ and the FePS₃ are CdCl₂ type layered compounds, where the transition metal ions form a hexagonal lattice. While these compounds order anti-ferromagnetically at low temperature, the magnetic structures are different. We have reported that these mixtures Mn_0.5Fe_0.5PS₃ is a spin glass with a glass transition temperature T _g=33.7 K. Then, in this work, we report that the results of the temperature variation of the ⁵⁷Fe Mössbauer spectra of FePS₃ and Mn_0.5Fe_0.5PS₃, in detail. In the anti-ferromagnetic state of FePS₃, the hyperfine magnetic field H _int increases with decreasing temperature and the Isomer shift I. S. increases slightly with decreasing temperature. However in Mn_0.5Fe_0.5PS₃, the two broadened peaks are observed and the two peaks became a single peak with decreasing temperature at about 50.0 K, which is higher than T _g=33.7 K. In the spin glass Mn_0.5Fe_0.5PS₃, the Mössbauer spectra suggest that the magnetic interactions exist far above T _g.     

Poly(p-benzamide). II. Thermal behavior and crystal transformations

The thermal behavior and crystal transformation of poly(p-benzamide) are reported. Modification I contains both solvent (N,N-dimethylacetamide) and LiCl in its crystal lattice. Modification II is likely to form a complex crystal with LiCl, whereas crystalline modification III contains neither solvent nor LiCl in its unit cell. The crystal transformation temperature from modification I to II is 214°C, and the crystal–nematic transition temperatures of modification II and III are 475 and 544°C, respectively. Modification III can be obtained from II by heating above 475°C and cooling, or by washing with water. It can also be obtained from modification I by washing with water and annealing.