sj-docx-1-tag-10.1177_17562848221123980 – Supplemental material for Association of oral microbiome and pancreatic cancer: a systematic review and meta-analysis

Supplemental material, sj-docx-1-tag-10.1177_17562848221123980 for Association of oral microbiome and pancreatic cancer: a systematic review and meta-analysis by Mengyao Yuan, Ying Xu and Zhimin Guo in Therapeutic Advances in Gastroenterology</p

Understanding Deviations in Hydrogen Solubility Predictions in Transition Metals through First-Principles Calculations

Hydrogen solubility in ten transition metals (V, Nb, Ta, W, Ni, Pd, Pt, Cu, Ag, and Au) has been predicted by first-principles based on density functional theory (DFT) combined with chemical potential equilibrium between hydrogen in the gas and solid-solution phases. Binding energies and vibrational frequencies of dissolved hydrogen in metals are obtained from DFT calculations, and the sensitivity of solubility predictions with respect to the DFT-calculated variables has been analyzed. In general, the solubility increases with increasing binding strength and decreasing vibrational frequencies of hydrogen. The solubility predictions match experimental data within a factor of 2 in the cases of V, Nb, Ta, and W and within a factor of 3 in the cases of Ni, Cu, and Ag. In Pd, the deviation in solubility predictions is mainly attributed to the errors involved in the calculated vibrational frequencies of dissolved hydrogen. In Pt and Au, hydrogen in the octahedral interstitial site is less stable than in the tetrahedral site, contradicting the predictions based on the hard-sphere model. Potential energy surface analysis reveals a slightly downward concavity near the center of the octahedral sites in Pt and Au, which may explain the calculated imaginary vibrational frequencies in these sites and lead to unreliable solubility predictions

Kinetic Resolution of Sulfoximines via Asymmetric Organocatalyzed Formation of Benzothiadiazine-1-oxides

A catalytic kinetic resolution of sulfoximines has been developed through chiral phosphoric acid-catalyzed intramolecular dehydrative cyclizations. A variety of racemic sulfoximines bearing an ortho-amidophenyl moiety underwent asymmetric dehydrative cyclizations using this method, yielding both the recovered sulfoximines and benzothiadiazine-1-oxide products with good to high enantioselectivities (with s-factor up to 61). The diverse derivatizations of the chiral products into a wide range of S-stereogenic center-containing S,N-heterocycles have demonstrated the value of this method

Interlayer Anions of Layered Double Hydroxides as Mobile Active Sites To Improve the Adsorptive Performance toward Cd²⁺

Layered double hydroxides (LDHs) have been considered important sinks for ionic contaminants in nature and effectively engineered adsorbents for environmental remediation. The availability of interlayer active sites of LDHs is critical for their adsorptive ability. However, inorganic LDHs generally have a nano-confined interlayer space of ca. 0.3–0.5 nm, and it is unclear how LDHs can utilize their interlayer active sites during the adsorption process. Thus, LDHs intercalated with SO42–, PO43–, NO3–, Cl–, or CO32– were taken as examples to reveal this unsolved problem during Cd2+ adsorption. New adsorption behaviors and pronounced differences in adsorption performance were observed. Specifically, SO42–/PO43– intercalated LDHs showed a maximum Cd2+ adsorption capacity of 19.2/9.8 times higher than other LDHs. The ligand exchange of H+ (on the surface −OH) by Cd2+ and formation of Cd-SO42–/PO43– complexes led to the efficient removal of Cd2+. Interestingly, interlayer SO42– was demonstrated to be able to move to the edges/outer surfaces of LDHs, providing abundant movable adsorption sites for Cd2+. This novel phenomenon made the SO42– intercalated LDH a superior adsorbent for Cd2+ among the tested LDHs, which also suggests that LDHs with a nano-confined interlayer space can also highly utilize their interlayer active sites based on the mobility of interlayer anions, offering a new method for constructing superior LDH adsorbents