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Three 1D coordination polymers (CPs) [M(pdca)(H2O)2] n (M = Zn, Cd, and Co; 1-3), and a 3D coordination framework [(CH3)2NH2][CuK(2,3-pdca)(pa)(NO3)2] n (4) (2,3-pdca = pyridine-2,3-dicarboxylate and pa = picolinic acid), have been synthesized adopting a solvothermal reaction strategy. The CPs have been thoroughly characterized using various spectral techniques, that is, elemental analyses, FT-IR, TGA, DSC, UV/vis, and luminescence. Structural information on 1-4 was obtained by PXRD and X-ray single-crystal analyses, whereas morphological insights were attained through FESEM, AFM, EDX, HRTEM, and BET surface area analyses. Roughness parameters were calculated from AFM analysis, whereas dimensions of small domains and interplanar spacing were defined with the aid of HRTEM. CPs 1-3 are 1D isostructural networks, whereas 4 is a 3D framework. Moreover, 1-4 display moderate luminescence at rt. In addition, 1-4 have been applied as economic and efficient porous catalysts for the Knoevenagel condensation reaction and C-H bond activation under mild conditions with good yields (95-98 and 97-99%), respectively. Notably, 1-3 can be reused up to seven cycles, whereas 4 can be reused up to five catalytic cycles with retained catalytic efficiency. Relative catalytic efficacy toward the Knoevenagel condensation reaction follows in the order 2 > 1 > 3 > 4, whereas 2 > 4 > 1 > 3 for C-H activation. The present result demonstrates synthetic, structural, optical, morphological, and catalytic aspects of 1-4.The three major lignocellulose components can be transformed into various biomass-derived platform fuels, chemicals, and materials upon pretreatment and chemical upgrading. Lignocellulose pretreatment is an important step to obtain an eco-friendly, economical, and effective biomass utilization process. The combination of microwave heating and hydrotropic pretreatment is considered as a green method of lignocellulose pretreatment. Experimental data and two mechanistic kinetic models of microwave-assisted pretreatment of rice straw are presented. Here, the use of urea solution as the hydrotropic agent was examined to facilitate the degradation of three major lignocellulose components. Lusutrombopag The first kinetic model assumes that the soluble lignin does not undergo condensation, while the second one assumes that part of the soluble lignin condenses to a solid product. The mechanistic models were validated with a series of experimental data obtained from microwave-assisted hydrotropic pretreatment of rice straw. The resu-assisted hydrotropic pretreatment was able to produce higher crystallinity and thermally stable cellulosic biomass.Two-dimensional (2D) B-C compounds possess rich allotropic structures with many applications. Obtaining new 2D B4C3 structures is highly desirable due to the novel applications of three-dimensional (3D) B4C3 in protections. In this work, we proposed a new family of 2D B4C3 from the first-principles calculations. Distinct from previous observations, this family of 2D B4C3 consists of bonded 2D B4C3 bilayers. Six different types of bilayers with distinct bonded structures are found. The phonon spectrum calculations and ab initio molecular dynamics simulations at room temperature demonstrate their dynamic and thermal stabilities. Low formation energies suggest the high possibility of realizing such structures in experiments. Rich electronic structures are found, and the predicted Young's moduli are even higher than those of the previous ones. It is revealed that the unique electronic and mechanical properties are rooted in the bonding structures, indicating the prompting applications of this family of 2D B4C3 materials in photovoltaics, nanoelectronics, and nanomechanics.The effects of sulfation and calcium cations (Ca2+) on the atomic-resolution conformational properties of chondroitin carbohydrate polymers in aqueous solutions are not well studied owing to experimental challenges. Here, we compare all-atom explicit-solvent molecular dynamics simulations results for pairs of O-type (nonsulfated) and A-type (GlcNAc 4-O-sulfated) chondroitin 20-mers in 140 mM NaCl with and without Ca2+ and find that both sulfation and Ca2+ favor more compact polymer conformations. We also show that subtle differences in force-field parametrization can have dramatic effects on Ca2+ binding to chondroitin carboxylate and sulfate functional groups and thereby determine Ca2+-mediated intra- and interstrand association. In addition to providing an atomic-resolution picture of the interaction of Ca2+ with sulfated and nonsulfated chondroitin polymers, the molecular dynamics data emphasize the importance of careful force-field parametrization to balance ion-water and ion-chondroitin interactions and suggest additional parametrization efforts to tune interactions involving sulfate.Microcapsules of sulfited Acacia mearnsii tannin (AmST-MCs) were generated for the first time via the sonochemical method. Their stability profile was assessed and set in the general context of tannin microcapsules (TMCs) generated under the same experimental conditions. The analytical data gathered in this work indicate an excellent stability of TMCs over time as well as under high temperature and pressure, which is a major milestone toward the meaningful applications of TMCs in industrial, pharmaceutical, and biomedical applications in which sterilization of TMCs might be a prerequisite. Active release is shown to be efficiently triggered by varying pH and/or salinity, with different profiles for TMCs from sulfited and nonsulfited species. Surfactants also affect the stability of TMCs significantly, with effects eventually amplifiable by pH and the inherent kosmotropic and chaotropic characteristics of salt components in solutions.This study aimed to provide evidence that phosphoric acid pre-etching is necessary for the chemisorption between enamel and 10-methacryloyloxydecyl dihydrogen phosphate (MDP)-containing universal adhesives. Three MDP-containing universal adhesives Single Bond Universal (SBU), All Bond Universal (ABU), and Clearfil Universal Bond Quick (CBQ), as well as an experimental MDP-containing adhesive (EX) were investigated. Clearfil SE Bond (CSE) was a control and untreated enamel (UE) was another control. Self-etch (SE) and etch-and-rinse (ER) bonding modes were employed for universal adhesives. The enamel surfaces with different treatments were observed with a scanning electron microscope (SEM). The chemical bonds in the enamel reactants were determined using Fourier transform infrared spectroscopy (FTIR), X-ray photoelectron spectroscopy (XPS), and nuclear magnetic resonance (NMR). The charge changes with phosphoric acid pre-etching or without were characterized by ζ-potential. FTIR confirmed the chemisorption between enamel and MDP-containing adhesives. XPS and 31P NMR studies detected improved chemical affinity to the phosphoric acid etching + MDP-containing universal adhesives applied with enamel. The ζ-potential of MDP-containing universal adhesives absorbed with enamel, with or without etching became more negative compared with that of UE (P less then 0.05). Furthermore, single etching created a negative ζ-potential with a higher absolute value (P = 0.009). Phosphoric acid pre-etching can increase the negative charge on the enamel surface and facilitate the chemical reactions of MDP and hydroxyapatite (HAp) to produce more calcium salts, thus improving the chemisorption between enamel and MDP-containing universal adhesives.4-Fluoro-threonine, the only fluoro amino acid of natural origin discovered so far, is an interesting target for both synthetic and theoretical investigations. In this work, we lay the foundation for spectroscopic characterization of 4-fluoro-threonine. First, we report a diastereoselective synthetic route, which is suitable to produce synthetic material for experimental characterization. The addition of the commercially available ethyl isocyanoacetate to benzyloxyacetaldehyde led to the corresponding benzyloxy-oxazoline, which was hydrolyzed and transformed into ethyl (4S*,5S*)-5-hydroxymethyl-2-oxo-4-oxazolidinecarboxylate in a few steps. Fluorination with diethylamino sulfur trifluoride (DAST) afforded ethyl (4S*,5S*)-5-fluoromethyl-2-oxo-4-oxazolidinecarboxylate, which was deprotected to give the desired diastereomerically pure 4-fluoro-threonine, in 8-10% overall yield. With the synthetic material in our hands, acid-base titrations have been carried out to determine acid dissociation constants and the isoelectric point, which is the testing ground for the theoretical analysis. We have used machine learning coupled with quantum chemistry at the state-of-the-art to analyze the conformational space of 4-fluoro-threonine, with the aim of gaining insights from the comparison of computational and experimental results. Indeed, we have demonstrated that our approach, which couples a last-generation double-hybrid density functional including empirical dispersion contributions with a model combining explicit first-shell molecules and a polarizable continuum for describing solvent effects, provides results and trends in remarkable agreement with experiments. Finally, the conformational analysis applied to fluoro amino acids represents an interesting study for the effect of fluorine on the stability and population of conformers.A series of tartaric acid (TA) esters with different side chain lengths [dibutyl TA esters (DBTAE)-Cn], as plasticizers for poly(vinyl chloride) (PVC), is herein reported. Their structures have been fully characterized using proton nuclear magnetic resonance and Fourier-transform infrared spectroscopy. Their compatibility and plasticizing effect for soft PVC were evaluated using thermogravimetric analysis, dynamic mechanical analysis, tensile testing, and migration testing. The results showed that all these TA esters exhibit good plasticizing performance. At a concentration of 30 phr in PVC, the best results for the plasticizing effect, in terms of glass transition temperature reduction and elongation at break, were achieved when the ester DBTAE-C4 was used. However, the longer side chains of these esters improved the thermal stability of soft PVC blends yet exacerbated the migration behavior of these esters from PVC films in n-hexane. The properties of the plasticized PVC blends depended on the structural features of DBTAE-Cn. The plasticizing performances of the esters DBTAE-C1 and DBTAE-C4 rivaled that of dioctyl phthalate (DOP), suggesting that they have the potential to replace DOP in soft PVC materials.RNA-cleaving DNAzymes are widely applied as sensors for detecting metal ions in environmental samples owing to their high sensitivity and selectivity, but their use for sensing biological metal ions in live cells is challenging because constitutive sensors fail to report the spatiotemporal heterogeneity of biological processes. Photocaged DNAzymes can be activated by light for sensing purposes that need spatial and temporal resolution. Studying complex biological processes requires logic photocontrol, but unfortunately all the literature-reported photocaged DNAzymes working in live cells cannot be selectively controlled by light irradiation at different wavelengths. In this work, we developed photocaged DNAzymes responsive to UV and visible light using a general synthetic method based on phosphorothioate chemistry. Taking the Zn2+-dependent DNAzyme sensor as a model, we achieved wavelength-selective activation of photocaged DNAzymes in live human cells by UV and visible light, laying the groundwork for the logic activation of DNAzyme-based sensors in biological systems.
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