Abstract This study investigated the catalytic transformation of methane (CH4) into methanethiol (CH3SH) over Ni catalysts supported on various metal oxides (ZrO2, TiO2, SiO2, CeO2, and γ-Al2O3), utilizing hydrogen sulfide (H2S) as a sulfur source. Among the tested catalysts, Ni/TiO2 exhibited the highest CH3SH yield, surpassing even noble-metal-supported catalysts (Pt, Pd, Ru, Rh). Optimal reaction conditions were identified using Ni/TiO2, as excessive sulfurization led to the formation of carbon disulfide (CS2) as a by-product. Density functional theory (DFT) calculations indicated that the active Ni phase was NiS, formed during the reaction, which facilitated stepwise dissociation of C–H bonds in CH4 and S–H bonds in H2S. Subsequently, CH3 species reacted with surface S–H groups to yield CH3SH. DFT analysis also revealed the C–H bond dissociation of CH4 as the rate-limiting step in this catalytic reaction.

Abstract Ultra-small ZnIn2S4 nanodots with cubic phase were synthesized under ambient conditions using sulfur-containing deep eutectic solvent (DES). Incorporating sulfur source into DES simplified the process. The as-synthesized nanodots exhibited excellent photocatalytic activity under visible-light irradiation, highlighting the potential of DESs as green and tunable solvents for functional metal sulfide synthesis.

Abstract The metabolism mediated by aldehyde oxidase (AO) has been of great interest in pharmaceutical industries. Our ligand-based site of metabolism (SOM) prediction method may lead to small number of wrong predictions (7 out of 167 SOMs). To address this problem, we performed a structure-based SOM prediction that leverages molecular docking simulations followed by molecular dynamics simulations. The present approach accomplished an overall success rate of 86% (6 out of 7 SOMs).

Abstract Herein, we describe a new method to convert epoxynitriles, which can be synthesized from ketones via the Darzens condensations, into carboxylic acids using a squaric acid and 1,8-diazabicyclo[4.3.0]undec-7-ene. The epoxide ring is opened via nucleophilic attack by the squarate anion, prepared in situ, at the sterically less hindered site of the epoxide moiety, and the resulting intermediate is transformed into an acyl cyanide, which is subjected to basic hydrolysis to afford the corresponding carboxylic acids.

Abstract The photochemical reaction of 2-hydroxy-1,4-naphthoquinone gives [5,6]-spiroacetal structure, a partial structure in γ-rubromycin. The viability of the reaction depended on the number of methoxy substituents on the naphthoquinone moiety, and the substrate tolerance has been studied.

Abstract C 3-symmetric molecules incorporating alkylamide chains (−CONHCnH2n+1) form 1-dimensional (1D) columnar structures via intermolecular amide hydrogen bonding, exhibiting diverse physical properties. In these molecular systems, ferroelectricity based on amide group dipole inversion is observed, particularly pronounced in the discotic hexagonal columnar (Colh) liquid crystal phase. In systems incorporating chiral side alkyl chains, a pronounced chirality effect on molecular dynamics is observed. Cooperative dipole inversion, facilitated by unidirectional helical assembly structures, leads to the remarkable phenomenon of dramatically reduced coercive electric field. Furthermore, studies of ferroelectric–antiferroelectric mixed systems have revealed the correlation length required for ferroelectricity to emerge within 1D ferroelectric domains. This molecular design concept has been extended to various 3-fold symmetric frameworks, including triphenylamine, triphenylmethanol, triptycene, and hexadihydrotribenzo[12]annulene. Diverse assembly structure and physical property such as ferroelectricity, chirality effects, and glass formation have been discovered in these molecular systems. Alkylamide-substituted 3-fold symmetric molecules offer high design flexibility and are positioned as a molecular platform with great potential for self-assembly and property control.

Abstract Removal technologies of fluorinated organic compounds have great attentions recently because the compounds are widely used in various industrial products and are persistent in the environment and animals. It is essential to clarify the relationship between the specific surface area and pore size of carbon adsorbent to enhance the adsorption capacity of fluorinated organic compounds. In this study, we found that the interlayer distance of carbon material is key to improve the adsorptive capacity of perfluorohexanesulfonic acid (PFHxS), but the specific surface area had little effect on PFHxS adsorption. Hydrophilicity of the carbon materials also affects the adsorption of PFHxS due to its better dispersion of carbon in aqueous solution.

Abstract We report a thermally engineered apatite-type Gd10Si6−xWxO27+δ-supported PdO/γ-Al2O3 catalyst for catalytic combustion-type CH4 sensor. Incorporation of W6+ induces local lattice distortion via strong W–O bonds, reducing catalyst-specific heat capacity and enabling rapid internal heat transfer. This accelerates sensor response speed and sensitivity at lower operating temperatures. Optimized PdO/Gd10Si5.7W0.3O27+δ/γ-Al2O3 catalyst exhibited more than twice the sensor output and a significantly shorter response time than the undoped system, demonstrating lattice-level thermal control via strategic chemical substitution improves sensor performance.

Abstract Here, we demonstrate that La(SPh)₃ serves as a highly efficient multifunctional catalyst, exhibiting Lewis acid, Brønsted base, and hydrogen atom transfer (HAT) capabilities, for the photoinduced alkylation of active methylene compounds with nonactivated alkenes. While similar reactions have been reported using Mg(SPh)₂ and LiSPh, we found that the use of La(SPh)₃ significantly enhances reaction efficiency, providing the desired alkylated products in high yields. This work highlights the unique catalytic capabilities of La(SPh)₃, particularly leveraging the strong Lewis acidity of lanthanum.

Abstract 1,6-Dihydro-7,12,13,18-hexaazatrinaphthylene (HATN–H2) was synthesized for the first time via a 1-step reaction of hexaketocyclohexane (HKC) with 1,2-phenylenediamine (PDA) above 130 °C, whereas well-known 1,6,7,12,13,18-hexaazatrinaphthylene was prepared at temperatures below 130 °C. The structure of HATN–H2 was determined via various analyses, and a quantitative yield was achieved when a large excess of PDA to HKC was used in the absence of solvents. HATN–H2 exhibited long-wavelength absorption at 667 nm, which was attributed to the compact triangular structure comprising 1 electron-donating amino group and 2 electron-withdrawing imino groups.