Triazole Ligands Research Articles

Molecular properties of a triazole-Ce(III) complex with antioxidant activity: structure, spectroscopy, and relationships with related derivatives. Influence of the ligands in the complex.

A novel Ce(III) complex with the triazole ligand 2b, which presents four H-bonded sites with amino acids of the MMP-2 receptor, was synthesized. The experimental IR and Raman spectra of this Ce(III) complex were well-interpreted based on their comparison to the theoretical scaled spectra using the scaling equations determined by two procedures and four density functional theory (DFT) levels. Therefore, the structure predicted for the synthesized Ce(III) complex was clearly characterized and confirmed. The potential antioxidant action of this complex was compared with the analogous La(III) complex, and it was found that the coordination of ligand 2b with Ce(III) improves the ligand's ability to participate in single-electron transfer (SET), as observed in the ABTS·+ assay, and this complex seems to scavenge the stable radical much more actively compared to its La(III) counterpart. Additionally, interactions with potassium superoxide and sodium hypochlorite indicate a high pro-oxidant behavior of the complex. The effects of different ligands on the geometric parameters, atomic charges, and molecular properties of the Ce(III) complex were analyzed at four DFT levels, and several relationships were clearly established. These relationships can facilitate the selection of new ligands with improved properties in the design of novel lanthanide-triazole carboxylate complexes with promising biological activity. The ligand size increase in the complexes facilitates the electronic transfer of negative charge, and the low HOMO (highest occupied molecular orbital)-LUMO (lowest unoccupied molecular orbital) energy gap indicates a large reactivity and low energy for their excitation.

Synthesis and characterization of a cobalt(II) complex with 5-amino-1-tosyl-1h-1,2,4-triazole as a sulfonamide ligand: antibacterial and molecular docking studies

A new cobalt(II) complex, [Co(L)4Cl2]·2C9H10N4O2S (1), was prepared by reaction of CoCl2·6H2O with a sulfonamide, 5-amino-1-tosyl-1H-1,2,4-triazole (L), in double-distilled water and ethanol (1:1 v/v). The sulfonamide was characterized by elemental analysis, and infrared and 1H-NMR spectroscopy, while the Co(II) complex was characterized by elemental analysis, infrared spectroscopy, and single-crystal X-ray diffraction analysis. The X-ray structure analysis reveals that 1 consists of a mononuclear cobalt(II) complex, [Co(L)4Cl2], and two molecules of the co-crystallized ligand (5-amino-1-tosyl-1H-1,2,4-triazole). The cobalt(II) in 1 is coordinated by four triazole ligands and two chlorides in an octahedral environment. The antimicrobial activity and molecular docking of ligand and 1 were investigated. Antibacterial and antifungal activity studies of L and 1 show that both have moderate-to-significant activity against Gram-negative (Escherichia coli and Pseudomonas aeruginosa) and Gram-positive (Staphylococcus aureus and Bacillus subtilis) bacteria and fungi (Aspergillus niger and Candida albicans). According to molecular docking results, 1 could be a promising compound for developing antibacterial drugs. The docking results provide detailed evidence for the interactions of 1 with dihydropteroate synthase protein (DHPS). The microbial evaluation and molecular docking simulation results may lead to development of new drug candidates against bacterial and fungal strains.

Effect of Lanthanide Ions and Triazole Ligands on the Molecular Properties, Spectroscopy and Pharmacological Activity.

The effect of La, Ce, Pr and Nd ions on four Ln(ligand)3 complexes and at three DFT levels of calculation was analyzed. Four ligands were chosen, three of which were based on the 1,2,3-triazole ring. The DFT methods used were B3LYP, CAM-B3LYP and M06-2X. The relationships established were between the geometric parameters, atomic charges, HOMO-LUMO energies and other molecular properties. These comparisons and trends will facilitate the synthesis of new complexes by selecting the ligand and lanthanide ion best suited to the desired property of the complex. The experimental IR and Raman spectra of Ln(2b')3 complexes where Ln = La, Ce, Pr, Nd, Sm, Gd, Dy, Ho and Er ions have been recorded and compared to know the effect of the lanthanide ion on the complex. The hydration in these complexes was also analyzed. Additionally, the effect of the type of coordination center on the ability of an Ln(ligand)3 complex to participate in electron exchange and hydrogen transfer was investigated using two in vitro model systems-DPPH and ABTS.

Silicon photocathode functionalized with osmium complex catalyst for selective catalytic conversion of CO2 to methane

Solar-driven CO2 reduction to yield high-value chemicals presents an appealing avenue for combating climate change, yet achieving selective production of specific products remains a significant challenge. We showcase two osmium complexes, przpOs, and trzpOs, as CO2 reduction catalysts for selective CO2-to-methane conversion. Kinetically, the przpOs and trzpOs exhibit high CO2 reduction catalytic rate constants of 0.544 and 6.41 s−1, respectively. Under AM1.5 G irradiation, the optimal Si/TiO2/trzpOs have CH4 as the main product and >90% Faradaic efficiency, reaching −14.11 mA cm−2 photocurrent density at 0.0 VRHE. Density functional theory calculations reveal that the N atoms on the bipyrazole and triazole ligands effectively stabilize the CO2-adduct intermediates, which tend to be further hydrogenated to produce CH4, leading to their ultrahigh CO2-to-CH4 selectivity. These results are comparable to cutting-edge Si-based photocathodes for CO2 reduction, revealing a vast research potential in employing molecular catalysts for the photoelectrochemical conversion of CO2 to methane.

Multifunctional fluorescent switch based on a 3D Co-CP for selective detection of hypochlorite, nitrofuran antibiotics and acetylacetone

The abuse of biological and environmental related materials, such as pharmaceutical antibiotics, volatile organic chemicals and toxic ions has become a topical issue that draws the global attention. Thus, the exploration of effective methods for the rapid recognition of contaminants at low concentrations is critical for curtailing pollution and identifing environmental risks. Previous reports have shown that NH2-functionalized LCPs can serve as effective traps of hypochlorite owing to their rapid chemical reaction with hypochlorite. Herein, we strategically prepared a novel three-dimensional (3D) CP, [Co2(edda)(datrz)(H2O)2]·EtOH (Co-CP), using NH2-decorated triazole ligand 3,5-diamino-1,2,4-triazole (datrz) combined with semirigid tetracarboxylic acid 5,5′-(ethane-1,2-diylbis(oxy)) diisophthalic acid (H4edda). The prepared Co-CP features a pcu topology with point symbol of {412.63}. This material exhibits high structural stability in acidic-basic aqueous solution of broad pH scope (1–11), which is favorable for fluorescence detection in aqueous medium. As expected, the open -NH2 sites within the framework endow this fluorescent CP with remarkable detectability towards hypochlorite in aqueous media. Furthermore, Co-CP also displays satisfactory fluorescence response for sensing nitrofuran antibiotics (NFT and NFZ) and acetylacetone with high sensitivity and selectivity along with great interference immunity. Through exhaustive theories calculations and experimental surveys, the possible mechanisms have also been thoroughly investigated. The CP-based multifunctional fluorescent switch designed in this work expands the application of such materials in biological and environmental related areas.

Luminescent coordination polymers with mixed carboxylate and triazole ligands for rapid detection of chloroprene metabolite

Chloroprene is a monomer widely used in the production of neoprene, and 1-hydroxy-2-butanone (1H2B) is one of the metabolites of chloroprene in urine, which can place a significant impact on human health by disrupting the normal structure and function of DNA. Herein, a three-dimensional Zn-based coordination polymer (1) and a two-dimensional Cd-based coordination polymer (2) were synthesized with mixed ligands of 2,5-furandicarboxylic acid (H2FDA) and 1,2,4-triazole (Htrz) and fully characterized. 2 exhibits excellent stability and superior sensing performance for 1H2B with fast response within 15 s, good recyclability and a detection limit of 9.24 μM. In addition, 2 demonstrates good selectivity in presence of main coexisting compounds in urine. In-depth investigations of the sensing mechanism revealed that the luminescence sensing is based on the competitive absorption and photoelectron transfer processes.

Triphenylene Discotic Pd(II) Metallomesogens Based on Triazole Ligands Derived from the Click Reaction

Triphenylene Discotic Pd(II) Metallomesogens Based on Triazole Ligands Derived from the Click Reaction

Nanocage confined nitrogen-rich MOF-derived Co/CoN heterostructure for overall water splitting

Of great significance is the study towards replacing precious metal electrocatalysts with transition metal electrocatalysts for the electrocatalytic hydrogen evolution from water, regarding clean energy utilization. The precise design and engineering of catalysts at the nanoscale, with a focus on their structural and functional attributes, have garnered significant attention and research interest as pivotal approaches to optimizing their catalytic performance. Among those strategies, fabricating transition metals and their corresponding nitrides has lately gained extensive attentions for electrocatalytic water decomposition, because of their adjustable distribution of electrons. In this study, ZIF-67@MAT-6 precursor was formed by coating ZIF-67 with triazole ligand (MAT-6) based on ligand exchange strategy, followed by confining Co/CoN heterostructure nanoparticles in nitrogen-doped carbon nanocages upon heat treatment under nitrogen flow. The resulting electrocatalyst exhibited outstanding electrocatalytic performance for hydrogen and oxygen evolution reactions in alkaline media, with overpotentials of 115 mV and 290 mV to reach 10 mA·cm−2 in 1 M KOH electrolyte, respectively. In addition, the electrocatalyst showed great durability with only 2.16 % current decay during 24 h potentiostatic electrolysis for water decomposition. The density functional theory (DFT) theoretically supported that the accelerated interfacial charge transfer and promoted electrical conductivity were responsible for the remarkable electrocatalytic performance, caused by the synergic effect between the heterogeneous Co and CoN.

A Chiral Triazole Ligand for Enantiodivergent Catalysis in Asymmetric 1,4‐Addition of Arylboronic Acid

AbstractHere, we reported a new type of chiral triazole‐oxazoline ligands for enantiodivergent catalysis. These ligands feature subtle modifications to the 1,2,3‐triazole skeleton and were systematically explored in the context of palladium‐catalyzed 1,4‐addition reactions of arylboronic acid to cyclic β‐substituted enones. The introduction of specific substituents on the triazole ligand led to switchable enantioselectivity, accompanied by consistently high yields.

Heteropentanuclear {Ru(II)Cu(II)4} Kuratowski Complexes Assembled from a Ruthenium(II) Precursor Complex to Study Competing Exchange Interactions in M(II)(ta)2 Networks [ta(-) = 1,2,3-Triazolate

We report a directed two-step synthesis toward pentanuclear Kuratowski complexes. First, six 5,6-dimethylbenzo[1,2,3]triazole ligands (Me2btaH) are coordinated to a single Ru(II) ion, providing a topologically ideal template for the addition of further metal ions. The synthesis and crystal structures of [RuCu4X4(Me2bta)6] [X = acetylacetonate (acac) and tris(3,5-dimethyl-1-pyrazolyl)borate (Tp*)] are described. Both represent new members of the family of so-called Kuratowski (K3,3) complexes. The coordination units feature triazolato-bridged metal-centered {MM4} tetrahedra, which are known for frustrated magnetic interactions in both complexes and metal-organic frameworks. The novel Ru(II)-centered complexes were synthesized in order to investigate the influence of the presence or absence of a paramagnetic central metal ion in the Kuratowski complex. Superconducting quantum interference device and electron spin resonance measurements demonstrate that small deviations in bond lengths and valence angles can lead to the formation of pairs of magnetic exchange-coupled Cu(II) ions. Which Cu(II) ions pair up can be predicted in Jahn-Teller active compounds by the overlap of the respective orbitals. These data are compared with those gleaned for M(II)(ta)2 (ta = 1,2,3-triazolate) lattices, in which structurally similar {MM4} tetrahedra constitute the secondary building units.

Synthesis and application of chromium complexes based on 4,5-bis(diphenylphosphanyl)-<i>H</i>-1,2,3-triazole ligands to obtain higher С<sub>10</sub>–С<sub>18</sub> olefins

Objectives. To synthesize 4,5-bis(diphenylphosphanyl)-H-1,2,3-triazole ligands and new chromium complexes based on them, in order to obtain a fraction of higher C10–C18 alpha-olefins from ethylene.Methods. The Schlenk technique was used to obtain the target chromium complexes. Diphenylphosphanyl triazole ligands can be characterized by nuclear magnetic resonance spectroscopy. The composition of the final products was confirmed by elemental analysis. The liquid phase of the oligomerization reaction was studied by gas chromatography.Results. L1–L9 ligands were obtained, and K1–K9 chromium complexes were synthesized based on the correspondent ligands using commercially available chromium (III) trichloride tris(tetrahydrofuran). The K1–K9 complexes thus obtained were tested in the process of ethylene oligomerization.Conclusions. Chromium complexes based on 4,5-bis(diphenylphosphanyl)-H-1,2,3-triazoles K1–K9 were produced in high yields using the Schlenk technique. It was found that systems based on the K4–K7 and K9 complexes enable the ethylene oligomerization process to be carried out with a sufficiently high level of productivity. It was shown that the introduction of a dialkyl zinc derivative increases the performance and selectivity of the catalytic system for the target fraction.

Synthesis and Antibacterial Activity of Azomethine Ligand and Their Metal Complexes: A Combined Experimental and Theoretical Study

An asymmetrical Schiff base triazole ligand (4-((3-mercapto-5-(naphthalen-1-ylmethyl)-4H-1,2,4-triazol-4-yl)imino)methyl)methoxy) (L) was used to generate novel micro complexes of Cr(III), VO(IV), and Mn(II) ions. Different spectroscopic techniques, including UV-vis spectroscopy, Fourier transform infrared spectroscopy (FTIR), flame atomic absorption, conductivity tests, CHNS elemental analysis, and magnetic susceptibility, were used to determine the structures of the Schiff base micro complexes. The density functional theory (DFT) calculation was screened to consider selected complexes. The observed data indicated their stability, and the expected chemical formula of vanadium(IV) was square pyramidal geometry in VO(L) complex formula. In contrast, the Cr(III) and Mn(II) complexes have octahedral geometry in the formulas. Frontier molecular orbitals calculations (MO) have also been performed to better understand the nature of orbitals, EHOMO, and ELUMO, allowing us to confirm the experimental finding. Pseudomonas aeruginosa and Bacillus subtilis, two types of potentially dangerous bacteria, were subjected to tests to see whether L and its metal complexes have any antibacterial activities or not. All compounds were also tested for their antifungal activity against two different types of fungi, Penicillium spp. and Aspergillus flavus. There is significant action has been noted in all cases for the complexes.

Synthesis of New Zinc and Copper Coordination Polymers Derived from Bis (Triazole) Ligands

Recent research has focused on molecules with different aromatic nitrogen-containing moieties coupled to a biphenyl core, as an effective approach for the assembly of coordination polymers. This study presents the synthesis and characterization of new ligands based on 1,1′-(3,3′-dimethoxy-[1,1′-biphenyl]-4,4′-diyl)bis(4-butyl-1H-1,2,3-triazole) (L1) and 1,1′-(3,3′-dimethoxy-[1,1′-biphenyl]-4,4′-diyl)bis(4-phenyl-1H-1,2,3-triazole) (L2) and their coordination polymers with Cu(II) and Zn(II). An unexpected coordination polymer with Cu(I) starting from Cu(II) was obtained in the case of the L2 ligand. The ligands and metal complexes underwent thorough characterization, including X-ray diffraction, NMR-, FTIR-, MS-spectrometry, and EPR, XPS, and TG-DTG analyses. While the ligand L2 generated a linear Cu(I) polymer, the ligand L1 formed a zigzag polymer with both copper and zinc.

Hydrogen bond unlocking-driven pore structure control for shifting multi-component gas separation function

Purification of ethylene (C2H4) as the most extensive and output chemical, from complex multi-components is of great significance but highly challenging. Herein we demonstrate that precise pore structure tuning by controlling the network hydrogen bonds in two highly-related porous coordination networks can shift the efficient C2H4 separation function from C2H2/C2H4/C2H6 ternary mixture to CO2/C2H2/C2H4/C2H6 quaternary mixture system. Single-crystal X-ray diffraction revealed that the different amino groups on the triazolate ligands resulted in the change of the hydrogen bonding in the host network, which led to changes in the pore shape and pore chemistry. Gas adsorption isotherms, adsorption kinetics and gas-loaded crystal structure analysis indicated that the coordination network Zn-fa-atz (2) weakened the affinity for three C2 hydrocarbons synchronously including C2H4 but enhanced the CO2 adsorption due to the optimized CO2-host interaction and the faster CO2 diffusion, leading to effective C2H4 production from the CO2/C2H2/C2H4/C2H6 mixture in one step based on the experimental and simulated breakthrough data. Moreover, it can be shaped into spherical pellets with maintained porosity and separation performance.

Rational synthesis of two isostructural thiophene-containing metal-organic frameworks toward photocatalytic degradation of organic pollutants

In this work, thiophene moieties (as the crucial functional groups) have been successfully incorporated into the skeleton of metal–organic frameworks (MOFs) by using thienyl-substituted triazole ligands. Reaction of AgCF3SO3 with 3-phenyl-5-(2-thienyl)-1,2,4-triazole (PTTzH) or 3,5-bis(2-thienyl)-1,2,4-triazole (BTTzH) afforded two isostructural MOFs (AgTz-3 and AgTz-4) in gram-scale. AgTz-4 with higher thiophene content showed significantly stronger photocatalytic activity than AgTz-3 with lower thiophene content. Noteworthy, the photodegradation rate constants of AgTz-4 were 0.055 mg·L-1·min-1 for rhodamine B and 0.24 min−1 for salazosulfapyridine, which is comparable or even higher than some MOF-based materials reported in the literature. More importantly, AgTz-4 demonstrated good reusability and stability after four cycles of photodegradation. Our experimental results revealed that the enhanced photodegradation efficiency can be attributed to the increased light absorption capacity and optimized band structure of Ag-MOFs resulting from the introduction of thiophene groups into MOF structures.

An engineered POSS drug delivery system for copper(II) anticancer metallodrugs in a selective application toward melanoma cells.

In this work, a polyhedral silsesquioxane (POSS) was used as an engineered drug delivery system for two oxindolimine-copper(II) anticancer complexes, [Cu(isaepy)]+ and [Cu(isapn)]+. The interest in hybrid POSS comes from the necessity of developing materials that can act as adjuvants to improve the cytotoxicity of non-soluble metallodrugs. Functionalization of POSS with a triazole ligand (POSS-atzac) permitted the anchorage of such copper complexes, producing hybrid materials with efficient cytotoxic effects. Structural and morphological characterizations of these copper-POSS systems were performed by using different techniques (IR, NMR, thermogravimetric analysis). A combination of continuous-wave (CW) and pulsed EPR (HYSCORE) spectroscopies conducted at the X-band have enabled the complete characterization of the coordination environment of the copper ion in the POSS-atzac matrix. Additionally, the cytotoxic effects of the loaded materials, [Cu(isapn)]@POSS-atzac and [Cu(isaepy)]@POSS-atzac, were assessed toward melanomas (SK-MEL), in comparison to non-tumorigenic cells (fibroblast P4). Evaluation of their nuclease activity or ability to facilitate cleavage of DNA indicated concentrations as low as 0.6 μg mL-1, while complete DNA fragmentation was observed at 25 μg mL-1. By using adequate scavengers, investigations on active intermediates responsible for their cytotoxicity were performed, both in the absence and in the presence of ascorbate as a reducing agent. Based on the observed selective cytotoxicity of these materials toward melanomas, investigations on the reactivity of these complexes and corresponding POSS-materials with melanin, a molecule that contributes to melanoma resistance to chemotherapy, were carried out. Results indicated the main role of the binuclear copper species, formed at the surface of the silica matrix, in the observed reactivity and selectivity of these copper-POSS systems.

Ferrocenyl-triazole complexes and their use in heavy metal cation sensing.

Complexes tris((1-ferrocenyl-1H-1,2,3-triazol-4-yl)methyl)amine (3), bis((1-ferrocenyl-1H-1,2,3-triazol-4-yl)methyl)amine (6), bis((1-ferrocenyl-1H-1,2,3-triazol-4-yl)methyl)ether (7), and 1-ferrocenyl-1H-1,2,3-triazol-4-yl)methanamine (9) were synthesized using the copper-catalyzed click reaction. Complexes 3, 6, 7, and 9 were characterized using NMR (1H and 13{1H}) and IR spectroscopy, elemental analysis, and mass spectrometry. Structures of 3, 7, and 9 in the solid state were determined using single-crystal X-ray diffraction. It was found that the triazole rings were planar and slightly twisted with respect to the cyclopentadienyl groups attached to them. Chains and 3D network structures were observed due to the presence of π⋯π and C-H⋯N interactions between the cyclopentadienyl and triazole ligands. A reversible redox behavior of the Fc groups between 239 and 257 mV with multicycle stability was characteristic for all the compounds, revealing that the electrochemically generated species Fc+ remained soluble in dichloromethane. Electrochemical sensor tests demonstrated the applicability of all the complexes to enhance the quantification sensing behavior of the screen-printed carbon electrode (SPCE) toward Cd2+, Pb2+, and Cu2+ ions.

Triazole-rich 3D metal-organic framework incorporated solid electrolytes for superior proton conductivity and durability in fuel cells.

Insufficient proton conductivity and oxidative stability of sulfonated hydrocarbons hinder their applicability as proton exchange membrane electrolytes in fuel cells. In this regard, fabrication of proton conducting mixed-matrix membranes (PC-MMMs) can be a superior approach to obtain desirable properties. In this work, a triazole ligand (1H-1,2,4 triazole) was coordinated to a zinc metal node to create a 3D metal-organic framework (MOF) and incorporated as an additive in a sulfonated poly(ether ether ketone) matrix at 1, 3, and 5 weight percentage to fabricate PC-MMMs by the casting process. Several characterization tools such as electrochemical impedance spectroscopy, Fourier transform infrared spectroscopy and scanning electron microscopy were used to characterise these membranes and study their potential application as electrolyte(s) in PEMFCs (proton exchange membrane fuel cells). Membranes were also tested for water uptake, ion-exchange capacity and oxidative stability in Fenton's reagent. The performance of the polymeric composite membrane containing a 3 wt% MOF was then assessed in a H2/O2 single cell as it demonstrated the highest proton conductivity of 0.04 S cm-1 among all the compositions and a maximum current density of 1191 mA cm-2. The membrane was also subjected to an OCV hold test for 12 hours to study the chemical durability over a period of time. This report establishes that the inclusion of a triazole based MOF enhances the proton conductivity, performance, and thermal and chemical durability of composite membranes which can be considered as a promising electrolyte material at intermediate temperatures after a proper optimisation of different cell parameters.

Stereogenic-at-iron mesoionic carbene complex for enantioselective C-H amidation.

Electronically tuned C 2-symmetric stereogenic-at-iron complexes, featuring strongly σ-donating 1,2,3-triazolin-5-ylidene mesoionic carbene (MIC) ligands, exhibit enhanced catalytic efficiency compared to conventional imidazol-2-ylidene analogs, as demonstrated in nitrene-mediated ring-closing C(sp3)-H amidation reactions. Furthermore, a chiral pinene-derived pyridyl triazole ligand enables a highly diastereoselective synthesis of a non-racemic chiral iron catalyst, thereby controlling the absolute configuration at the metal center, as confirmed by NMR and X-ray crystallography. This pinene-modified stereogenic-at-iron MIC complex demonstrates high catalytic activity and a respectable asymmetric induction in the ring-closing C(sp3)-H amination of N-benzoyloxyurea, yielding 2-imidazolidinones with enantiomeric ratios of up to 92 : 8. These findings reflect the profound potential of this new class of mesoionic carbene iron complexes in further understanding and tuning the reactivity of iron-based catalysts.

Efficient Selective Capture of Carbon Dioxide from Nitrogen and Methane Using a Metal-Organic Framework-Based Nanotrap

Selective carbon capture from exhaust gas and biogas, which mainly involves the separation of CO2/N2 and CO2/CH4 mixtures, is of paramount importance for environmental and industrial requirements. Herein, we propose an interesting metal-organic framework-based nanotrap, namely ZnAtzCO3 (Atz− = 3-amino-1,2,4-triazolate, CO32− = carbonate), with a favorable ultramicroporous structure and electrostatic interactions that facilitate efficient capture of CO2. The structural composition and stability were verified by FTIR, TGA, and PXRD techniques. Particularly, ZnAtzCO3 demonstrated high CO2 capacity in a wide range of pressures, with values of 44.8 cm3/g at the typical CO2 fraction of the flue gas (15 kPa) and 56.0 cm3/g at the CO2 fraction of the biogas (50 kPa). Moreover, ultrahigh selectivities over CO2/N2 (15:85, v:v) and CO2/CH4 (50:50, v:v) of 3538 and 151 were achieved, respectively. Molecular simulations suggest that the carbon atom of CO2 can form strong electrostatic Cδ+···δ−O-C interactions with four oxygen atoms in the carbonate ligands, while the oxygen atom of CO2 can interact with the hydrogen atoms in the triazolate ligands through Oδ−···δ+H-C interactions, which makes ZnAtzCO3 an optimal nanotrap for CO2 fixation. Furthermore, breakthrough experiments confirmed excellent real-world separation toward CO2/N2 and CO2/CH4 mixtures on ZnAtzCO3, demonstrating its great potential for selective CO2 capture.