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Synthesis of low surface-energy polyepichlorohydrin triazoles thin film
摘要： In this investigation, a new polymer with low surface energy was synthesized by grafting a triazole group onto polyepichlorohydrin (PECH) rubber that contained no halogens. The chlorine on PECH was first replaced by an azide group, and this attached azide was then converted to a triazole group with alkyl chains using the azide-alkyne Huisgen cycloaddition reaction. Analyses confirmed the structure of final product, PECH-triazole polymer. The grafting reactions increased the surface roughness. The static contact angles of water or CH2I2 droplets on the PECH-azole film were 101.7° and 71.3°, respectively. The advancing and receding contact angles for water on PECH-azide were 119.8° and 13.7°, respectively. The PECH-triazole polymer has omniphobic properties with rose petal characteristics. The PECH-triazole has low dispersive surface energy (21 mN/m) and negligible non-dispersive surface energy, giving a wetting envelope that is similar to the one of PTFE polymer. X-ray photoelectron spectroscopy and transmission infrared spectroscopy suggested that the interactions of the N atoms on the triazole ring and the O atoms on the PECH backbone constrained the orientation of CH2 groups and reduced the surface energy of the thin film.
关键词： Azide-alkyne Huisgen cycloaddition,Polyepichlorohydrin,Low surface free energy,High water adhesion,Triazole
更新于2025-09-23 15:22:29
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Coumarin-1,2,3-triazole hybrid derivatives: Green synthesis and DFT calculations
摘要： A series of new 1,2,3-triazole-coumarin hybrid system are synthesized from the click reaction between 3-azido coumarin and different aromatic terminal alkyne derivatives in a green manner. All compounds are characterized by IR, NMR and UV–VIS spectroscopy. The experimental observations are further supported by DFT computational studies to investigate the effect of substituents at para position in these compounds.
关键词： CuAAC,1,2,3-Triazole,DFT calculation,Green synthesis,copper (I) catalyst
更新于2025-09-23 15:22:29
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Synthesis and photophysics of benzazole based triazoles with amino acid-derived pendant units. Multiparametric optical sensors for BSA and CT-DNA in solution
摘要： Herein we report the synthesis of a series of amino acid-derived triazoles by an organocatalytic cycloaddition reaction between azides and carbonyl compounds, catalyzed by a simple amine. These compounds present absorption maxima located in the UV-B ascribed to fully spin and symmetry allowed electronic transitions and a main fluorescence emission in the UV-A (~380 nm) with a relatively large Stokes shift (5700 cm-1). No significant solvatochromism was observed in both ground and excited states. Unexpectedly, the benzoxazole derivatives presented much higher fluorescence quantum yield values (40-80%) of compared to the sulfur analogues (3-6%). In addition, the DNA binding assays indicated that these compounds presented strong interaction with CT-DNA, which could be attributed to π-stacking and intermolecular hydrogen-bonding. The interaction of the benzazoles with bovine serum albumin (BSA) was also investigated, where a suppression mechanism was observed. In each case, docking was performed to better understand the observed interactions.
关键词： fluorescent sensor,DNA intercalation,protein detection,amino acid-derived triazole,docking studies
更新于2025-09-23 15:19:57
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Fluorescent triazolyl spirooxazolidines: Synthesis and NMR stereochemical studies
摘要： Carbon-heteroatom chemistry is a method of choice for rapid construction of complex molecules. In the recent decade, its various applications flourished thanks to the Click chemistry approach. Herein, we use a combination of C-X formation reactions to complete the synthesis of 1,2,3-triazolyl spirooxazolidines, bearing the fluorenylmethoxycarbonyl (fmoc) substituent. Thanks to the application of 2D-NMR spectroscopic methods and a multilevel computational approach, including a medicinal chemistry – inspired conformational search, PM7 semiempirical and DFT-based geometry optimization finalized with DFT-GIAO NMR shielding constant calculation, we were able to investigate the conformational space and assign cis/trans configuration in complex NMR spectra. For the obtained fmoc derivatives we recorded UV-VIS absorption and emission spectra. The obtained compounds contain pharmacophoric groups characteristic for endocannabinoid system modulators- CB1 receptor ligands or FAAH inhibitors.
关键词： spirooxazolidine,oxazolidine,NMR,Triazole,stereochemistry
更新于2025-09-19 17:15:36
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Allosteric Control of Photofoldamers for Selecting between Anion Regulation and Double-to-Single Helix Switching
摘要： Allosteric regulation of protein structure and function is a hallmark of biology. The structures of protein-like abiological foldamers have been subject to allosteric control, however, regulation of their function is rare. We report this behavior using a photoactive foldamer following the discovery that small and large anions select between single and double helical structures, respectively. Correspondingly, these anions activate different functions in the photofoldamer; small anions turn on photoregulation of anion concentrations while large anions turn on chiroptical switching of quaternary structure. For this demonstration, we used an aryl-triazole based photofoldamer in which the light-driven trans-cis isomerization of azobenzenes alters intrastrand π-π contacts while the triazoles define the allosteric anion-binding site. Binding to eleven anions of increasing size was quantified (Cl–, Br–, NO2–, I–, NO3–, SCN–, BF4–, ClO4–, ReO4–, PF6–, SbF6–). Contrary to expectations that single helices will expand to accommodate larger and larger guests, this behavior only occurs for smaller anions (Cl– – NO3–; < 45 ?3) beyond which the larger anions form double helices (SCN– – SbF6–; > 45 ?3). With small anions, the single helix regulates anion concentrations when the azobenzenes are photoswitched. The binding of large anions favors a chiral double helix and activates light-driven switching into racemic single helices thereby modulating the quaternary structure and chiroptical activity. This work shows how complex multifunctional outcomes emerge when allosteric changes in structure are expressed in intrinsically functional foldamers.
关键词： Aryl-triazole,Double-to-Single Helix Switching,Anion Regulation,Allosteric Control,Azobenzenes,Photofoldamers
更新于2025-09-11 14:15:04
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Fluorescent Chemosensor for Pb2+ Based on 1,2,4-Triazole
摘要： A new fluorescent sensor for Pb2+ based on functionalized 1,2,4-triazole is synthesized. The crystal structure and molecular conformation is confirmed by single crystal X-ray diffraction. Its binding properties investigated by fluorescence spectroscopy show that it can selectively bind Pb2+ with fluorescence quenching.
关键词： 2,4-triazole,Pb2+,fluorescence quenching,synthesis
更新于2025-09-10 09:29:36
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Silver polymer complexes as precursors of nanocomposites based on polymers of 1-vinyl-1,2,4-triazole
摘要： Bioactive silver-containing (Ag content of about 6.8-8.2 wt %) polymer complexes based on the synthetic homopolymer of 1-vinyl-1,2,4-triazole and its copolymers have been synthesized and characterized. Structural features of macromolecular complexes were studied by magnetic resonance techniques (EPR, NMR) and other analytical methods (FTIR, SEM, UV-vis, atomic absorption analysis, etc.). The spatial structure of the polymer chain fragment and silver ion/1-vinyl-1,2,4-triazole complexes were investigated by quantum-chemical calculations. The formation of coordinatively saturated polymer complexes of Ag(I) and highly oxidized forms of Ag(II) silver was analyzed. The sites of ions localization and reduced metallic silver in the structure of the polymer matrix were determined.
关键词： Complex,EPR,Polymer,Silver,1-Vinyl-1,2,4-triazole,NMR
更新于2025-09-09 09:28:46
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Hirshfeld surface, DFT vibrational (FT-IR) and electronic (UV–vis) studies on 4-amino-1H-1,2,4-triazolium nitrate
摘要： The title molecule, 4-amino-1H-1,2,4-triazolium nitrate ([4-am-1H-124-tr]+[NO3]–), was synthesized and characterized by means of Hirshfeld surface analysis, vibrational (FT-IR) and electronic (UV–vis) studies. A density functional theory (DFT) calculations were accomplished at B3LYP level using 6-311++G(2d,2p) basis set. A detailed analysis of the intermolecular interactions via Hirshfeld surface analysis and fingerprint plots revealed that the [4-am-1H-124-tr]+[NO3]– structure is stabilized mainly by formation of O···H/H···O and N···H/H···N hydrogen bonds. However, contributions from H?H and N···O/O···N contacts were also observed. UV–vis analysis (conducted in water-phase) clearly showed that charge transfers occurred in the title molecule. The energies of HOMO and LUMO, which were active in the electronic absorption spectrum, were obtained as well. Hence, a value of 5.2605 eV was obtained as a HOMO–LUMO energy gap. A comparative analysis between the calculated and experimental vibrational frequencies was carried out and significant bands were assigned. The results indicated a good correlation between experimental and theoretical IR frequencies.
关键词： 1,2,4-triazole,Hirshfeld surface,Spectroscopic studies,Density functional theory
更新于2025-09-09 09:28:46
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Porous graphitic carbon nitride with controllable nitrogen vacancies: As promising catalyst for enhanced degradation of pollutant under visible light
摘要： Carbon nitride (CN) materials are considered as promising photocatalysts due to the advantages of easy availability and visible light absorption. However, wide band gap and high recombination rates of electron-hole pairs of conventional CN materials remain the “bottleneck” of the photocatalysts. Therefore, it is necessary to develop an efficient strategy to narrow band gap of CN and accelerate its charge transfer. In addition, the introduction of nitrogen (N) vacancies is an efficient strategy to narrow band gap and reduce recombination rates of electron-hole pairs. Herein, a novel triazole ring-based graphite carbon nitride (g-C3N5) is developed by one step pathway of NaOH-assisted condensation of triazole rings for the first time. It is found that NaOH can control N vacancies and band gap of g-C3Nx. Meanwhile, the N vacancies of g-C3Nx gradually increase with the increasing concentration of NaOH in the range of 0.005-0.1 g, suppressing the recombination of photogenerated electron-hole pairs. The proposed g-C3Nx exhibits outstanding photocatalytical and photoelectrochemical performance. Therefore, the study highlights the significance of N vacancies in enhancing the photocatalytical and photoelectrochemical performance of promising g-C3N5.
关键词： outstanding photocatalytical and photoelectrochemical performance,g-C3N5,NaOH-treated condensation of triazole rings,controllable N vacancies
更新于2025-09-09 09:28:46
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Crystal Structure and Luminescent Property of a One-Dimensional Chain Based on 1-(4-Nitrophenyl)-1,2,4-Triazole
摘要： A neutral one-dimensional CdII coordination polymer [Cd(NO2–BDC)(NPT)(H2O)2]n (1) (NO2–H2BDC=5-nitro-1,3-benzenedicarboxylic acid, NPT=1-(4-nitrophenyl)-1,2,4-triazole) is prepared and characterized through IR, elemental and thermal analyses, and single crystal X-ray diffraction. The single crystal X-ray diffraction analysis reveals that complex 1 is comprised of neutral 1D zigzag chains. The luminescence and thermal stability of complex 1 are investigated.
关键词： 1-(4-nitrophenyl)-1,2,4-triazole,one-dimensional chain,luminescence,coordination polymer,synthesis,5-nitro-1,3-benzenedicarboxylic acid
更新于2025-09-04 15:30:14