Two-dimensionality of electronic structure and strong Fermi surface nesting in highly anisotropic iron-based superconductors

We perform first-principle calculations for a newly discovered iron-based superconductor, Sr₂ScFePO₃, whose blocking layer is a thick perovskite-based oxide (Sr₂ScO₃) and compare its result with those of other typical iron-based compounds, in order to make a strategy to explore iron-based compounds with higher superconducting transition temperature T_c. Consequently, we find that the thick blocking layer like Sr₂ScO₃ brings about perfectly cylindrical hole and electron Fermi surfaces. This can give much better nesting condition between disconnected Fermi surfaces compared to other types of iron-based superconductor compounds.     

Intermolecular Halogen Bond Detected in Racemic and Optically Pure N-C Axially Chiral 3-(2-Halophenyl)quinazoline-4-thione Derivatives

The halogen bond has been widely used as an important supramolecular tool in various research areas. However, there are relatively few studies on halogen bonding related to molecular chirality. 3-(2-Halophenyl)quinazoline-4-thione derivatives have stable atropisomeric structures due to the rotational restriction around an N-C single bond. In X-ray single crystal structures of the racemic and optically pure N-C axially chiral quinazoline-4-thiones, we found that different types of intermolecular halogen bonds (C=S⋯X) are formed. That is, in the racemic crystals, the intermolecular halogen bond between the ortho-halogen atom and sulfur atom was found to be oriented in a periplanar conformation toward the thiocarbonyl plane, leading to a syndiotactic zig-zag array. On the other hand, the halogen bond in the enantiomerically pure crystals was oriented orthogonally toward the thiocarbonyl plane, resulting in the formation of a homochiral dimer. These results indicate that the corresponding racemic and optically pure forms in chiral molecules are expected to display different halogen bonding properties, respectively, and should be separately studied as different chemical entities.     

Liquid-liquid equilibria of (cyclohexane + acetonitrile + methylcyclohexane + toluene) and of {(acetonitrile + methylcyclohexane) + benzene or + toluene or + cyclohexane or + chlorobenzene} at 298.15 K

Tie-line results at 298.15 K and atmospheric pressure are reported for (cyclohexane + acetonitrile + methylcyclohexane + toluene) and for {(acetonitrile + methylcyclohexane) + benzene or + toluene or + cyclohexane or + chlorobenzene). The extended UNIQUAC and UNIQUAC equations are used to correlate binary vapour-liquid equilibria and mutual solubilities for 10 mixtures constituting the ternary mixtures and to predict the ternary and quaternary liquid-liquid equilibria by use of only binary parameters.     

Cycloaddition of oxetane and carbon dioxide catalyzed by tetraphenylstibonium iodide

Trimethylene carbonate was readily obtained in the reaction of oxetane and carbon dioxide in the presence of tetraphenylstibonium iodide.     

Aminyl radical cyclization by means of anodic oxidation. Stereoselective synthesis of cis-1-methyl-2,5-disubstituted pyrrolidines

Neutral aminyl radicals generated by anodic oxidation of lithium alkenylamides 2 undergo a stereoselective cyclization to give $\text{cis}$-1-methyl-2,5-disubstituted pyrrolidines 4. Their $\text{cis}$ stereochemistry was confirmed by a comparison with $\text{trans}$-1,2-dimethyl-5-phenylpyrrolidine, the structure of which was established by X-ray crystallographic analysis of its quarternary ammonium bromide 6.     

A temperature study on critical micellization concentration (CMC), solubility, and degree of counterion binding of α-sulfonatomyristic acid methyl ester in water by electroconductivity measurements

 For a sodium salt of α-sulfonatomyristic acid methyl ester (14SFNa), one of the α-SFMe series surfactants, critical micellization concentration (CMC), solubility and degree of counterion binding (β) were determined by means of electrocon-ductivity measurements at different temperatures (at every 5 °C) ranging from 15 to 50 °C. The phase diagram of 14SFNa in pure water was constructed from the CMC- and solubility-temperature data, in which the Krafft temperature (critical solution temperature) was found around 0 °C. The changes in the Gibbs energy, ΔG ⁰ _m, enthalpy, ΔH ⁰ _m, and entropy, ΔS ⁰ _m, upon micelle formation as a function of temperature were evaluated taking βvalues into calculation. Received: 28 August 1996 Accepted: 5 November 1996     

Electron attachment and vibrational excitation in hydrogen iodide: calculations based on the nonlocal resonance model

High resolution laser spectroscopy has been applied to study the hyperfine structure of excited energy levels of Thulium I. As part of our aim to complete the fine and hyperfine structure of the Tm I spectra 51 transitions in the visible were measured and precise values for the magnetic dipole hyperfine structure constants A of 24 odd and 19 even levels were determined. In addition, a new energy level of even parity with J = 3/2 is found at 27 509.40 (5)cm^?1 using laser induced fluorescence spectroscopy.     

An optical resolution of racemic organophosphorous esters by phosphotriesterase-catalyzing hydrolysis

Conclusion  We have shown that PTE chiral recognition is limited to organophosphorous esters having the chiral center on the phosphorous atoms, which is attacked with nucleophile, not having the chiral center on the other atoms of the leaving group. Therefore, PTE can be utilized for the synthesis of their chiral organophosphorous esters.