Ag Complexes Research Articles

Structural and Biological Studies of Bioactive Silver(I) Complexes with Coumarin Acid Derivatives

Two new Ag(I) complexes with coumaric carboxylic acid derivatives have been synthesized. Structural studies of these noncrystalline complexes have been performed using a methodology that combines laboratory and synchrotron techniques, supported by density functional theory calculations. The arrangement of ligands around the Ag(I) cation has been refined using infrared, extended X-ray absorption fine structure, and X-ray absorption near edge structure spectroscopies. Different coordination modes of carboxylate ligands are observed for the studied compounds. Carboxylate bridges are characteristic for the Ag(I) complex with 4-oxo-4H-1-benzopyran-2-carboxylic acid (1), while a bidentate chelating motif was found for the complex with 2-oxo-2H-1-benzopyran-3-carboxylic acid (2). Additionally, the carbonyl oxygen atom of the coumarin ring coordinates to the silver cation in complex 2, while it is inactive in complex 1. Antimicrobial evaluation has been performed for both compounds. The complexes show activity against selected bacteria as well as Candida yeast. This activity is slightly lower for bacteria and the same or higher for Candida in relation to the reference substances: ciprofloxacin or fluconazole.

Ferrocenyl Dithiophosphonate Ag(I) Complexes: Synthesis, Structures, Luminescence, and Electrocatalytic Water Splitting Tuned by Nuclearity and Ligands.

The heterometallic [Ag(I)/Fe(II)] molecular electrocatalysts for hydrogen production were introduced here to recognize the mutual role of metallic nuclearity and ligand engineering. A series of ferrocenyl dithiophosphonate stabilized mononuclear [Ag(PPh3)2{S2PFc(OR)}] {where R=Me (1), Et (2), nPr (3), iPr (4), iAmyl (5); Fc=Fe (ɳ5-C5H4) (ɳ5-C5H5)} and dinuclear [Ag(PPh3){S2PFc(OR}]2 {where R=Et (2 a), and nPr (3 a)} complexes were synthesized and characterized by SCXRD, NMR (31P and 1H), ESI-MS, UV-Vis, and FT-IR spectroscopy. The comparative electrocatalytic HER behavior of 1-5 and 2 a-3 a showed effective current density of 1 mA/cm2 with overpotentials ranging from 772 to 991 mV, demonstrating the influence of extended and branched carbon chains in dithiophosphonates and metallic (mono-/di-) nuclearity, which correlates with documented tetra-nuclear [Ag4(S2PFc(OnPr)4], 6. DFT study suggests the coordinated (μ1-S) site of ligands is the reactivity center and the adsorption energy of intermediate [H*-SM] varies with the engineering of ligand and nuclearity. A catalytic mechanism using mononuclear (1) and di-nuclear (2 a) was proposed with the assistance of DFT. Each complex, being the first example of Ag(I) dithiophosphonates, exhibits intense photoluminescence with high quantum yields ranging from 33 % to 67 %. These results link the lower nuclearity structures to their physical and catalytic properties.

Novel Ag(I)‐based 1,2,4‐Oxadiazole Complexes: Synthesis, X‐Ray Crystal Structure, and Biological Evaluation as Anticancer Candidates

ABSTRACTThe 3,5‐diaryl‐1,2,4‐oxadiazole scaffolds 2 and 3 were synthesized and used as ligands to obtain three novel Ag(I) complexes 4–6. The structure of the Ag(I) complexes 4–6 has been confirmed by single crystal X‐ray diffraction. Complex 4 has the dinuclear formula [Ag(2)(NO3)]2. 5 and 6 are monomeric complexes having the formula [Ag(3)2(NO3)] and [Ag(3)2]ClO4, respectively. In vitro, trypsin, ALDH2, and iNOS inhibition activities were assessed for the free ligands and their Ag(I) complexes. Interestingly, Ag(I) complexes 4–6 revealed more prominent trypsin inhibitory activity than the ligands 2 and 3. The oxadiazole derivative 3 and its Ag(I) complex (6) showed significant ALDH2 inhibition (45% and 55%, respectively). Complex 6 (IC50 = 35.61 μM) surpassed its 1,2,4‐oxadiazole ligand 3 (IC50 = 88 μM) and evidenced the most prominent ALDH2 inhibitory activity. The oxadiazole derivative 3 and its corresponding Ag(I) complexes 5 and 6 showed significant iNOS inhibition (77.77%, 84.12%, and 84.15%, respectively). With IC50 values of 18.13, 18.15, and 13.96 μM, respectively, complex 6 is the most potent against iNOS, surpassing the reference standard.

A Doubly meso-α Linked N-Confused Porphyrin Tape Silver(III) Complex Comprising an Antiaromatic Pyrrolo[2,3-f]indole Segment.

The free base form of doubly meso-α linked N-confused porphyrin (NCP) tape 3 was successfully synthesized via Ir(I) mediated intramolecular coupling. The following silver complexation afforded the Ag(III) complex of doubly meso-α linked NCP tape 4. While 3 exhibited 38π aromatic characters, 4 exhibited not only 18π aromatic NCP-type characteristics but also a decent antiaromatic contribution of 12π pyrrolo[2,3-f]indole segment, as probed by NMR spectra, absorption spectra, and DFT calculations.

Ruthenium(II) complexes containing PEGylated N-heterocyclic carbene ligands for tunning biocompatibility in the fight against cancer

A synthetic procedure was designed for the preparation and characterization of Ag and Ru complexes containing NHC ligands functionalized with PEG fragments. Stability studies were conducted to gain insight of the species in water and other solvents like DMSO, or with reagents like imidazole as representative group for histidine amino acid. The presence of Cl atoms instead of H in the 4,5 positions of the N-heterocyclic carbene afforded higher water stability. The complexes containing PEG units must be considered inactive as anticancer agents. To enhance the anticancer activity of PEG-containing complexes, the balance between hydrophilicity and hydrophobicity was adjusted using a silane moiety, and an anionic carbosilane dendrimer as a lipophilic carrier.

IPr# Complexes-Highly-Hindered, Sterically-Bulky Cu(I) and Ag(I) N-Heterocyclic Carbenes: Synthesis, Characterization, and Reactivity.

Metal-N-heterocyclic carbene (M-NHC) complexes are well-known as an important class of organometallic compounds widely used in transition-metal catalysis. Taking into account that the steric hindrance around the metal center is one of the major effects in M-NHC catalysis, the development of new, sterically hindered M-NHC complexes is an ongoing interest in this field of research. Herein, we report the synthesis and characterization of exceedingly sterically hindered, well-defined, air- and moisture-stable Cu(I) and Ag(I) complexes, [Cu(NHC)Cl] and [Ag(NHC)Cl], in the recently discovered IPr# family of ligands that hinge upon modular peralkylation of anilines. The complexes in both the BIAN and IPr families of ligands are reported. X-ray crystallographic analyses and computational studies were conducted to determine steric effects, Frontier molecular orbitals, and bond orders. The complexes were evaluated in the model hydroboration of the alkynes. We identified [Cu(BIAN-IPr#)Cl] and [Ag(BIAN-IPr#)Cl] as highly reactive catalysts with the reactivity outperforming the classical IPr and IPr*. Considering the attractive features of well-defined Cu(I)-NHC and Ag(I)-NHC complexes, this class of sterically bulky yet wingtip-flexible complexes will be of interest for catalytic processes in various areas of organic synthesis and catalysis.

Antibacterial and cytocompatible silver coating for titanium Boston Keratoprosthesis.

The Boston Keratoprosthesis (BKPro) serves as a medical solution for restoring vision in complex cases of corneal blindness. Comprising a front plate made of polymethylmethacrylate (PMMA) and a back plate of titanium (Ti), this device utilizes the beneficial biomaterial properties of Ti. While BKPro demonstrates promising retention rates, infection emerges as a significant concern that impacts its long-term efficacy. However, limited research exists on enhancement of BKPros through intrinsic infection-preventing mechanisms. In this regard, metal ions, especially the well-known Ag+ ions, are a promising alternative to obtain implants with innate antibacterial properties. However, little information is available about the effects of Ag in corneal tissue, especially within human corneal keratocytes (HCKs). In this work, an electrodeposition treatment using a constant pulse is proposed to attach Ag complexes onto rough Ti surfaces, thus providing antibacterial properties without inducing cytotoxicity. Complete physicochemical characterization and ion release studies were carried out with both control and Ag-treated samples. The possible cytotoxic effects in the short and long term were evaluated in vitro with HCKs. Moreover, the antibacterial properties of the silver-treated surfaces were tested against the gram-negative bacterial strain Pseudomonas aeruginosa and the gram-positive strain Staphylococcus epidermidis, that are common contributors to infections in BKPros. Physicochemical characterization confirmed the presence of silver, predominantly in oxide form, with low release of Ag+ ions. Ag-treated surfaces demonstrated no cytotoxicity and promoted long-term proliferation of HCKs. Furthermore, the silver-treated surfaces exhibited a potent antibacterial effect, causing a reduction in bacterial adhesion and evident damage to the bacterial cell walls of P. aeruginosa and S. epidermidis. The low release of Ag+ ions suggested reactive oxygen species (ROS)-mediated oxidative stress imbalance as the bactericidal mechanism of the silver deposits. In conclusion, the proposed electrodeposition technique confers antibacterial protection to the Ti backplate of BKPro, mitigating implant-threatening infections while ensuring non-cytotoxicity within the corneal tissue.

A multipurpose organometallic pyridyl Schiff base-modified poly(divinylbenzene) matrix for the catalytic removal of nitrophenols and polycyclic pollutants

Widespread organic pollutants in wastewater include toxic nitrophenols and polycyclic molecules. Here, we aim to develop a single multipurpose catalyst capable of degrading these structurally dissimilar contaminants by preparing a pyridyl Schiff base-functionalized poly(divinylbenzene) porous organic polymer displaying Ag complexes (PDVB-PA@Ag). PDVB-PA@Ag hydrogenated 4-nitrophenol (4-NP) efficiently to valuable and less toxic 4-aminophenol with an optimized reaction rate of 45.4 × 10−3 s−1 and apparent activation energy of only 20.1 kJ mol−1. The same catalyst also readily hydrogenated the isomers of 4-NP as well as nitrophenols with several nitro groups and halogenated nitrophenols with reaction rates ranging from 4.0 to 20.3 × 10−3 s−1. In addition, the multiuse PDVB-PA@Ag was capable of carrying out a second type of reaction and degraded multiple polycyclic dyes commonly found in wastewater including auramine O, basic blue 17, aniline blue, and malachite green through Fenton-like oxidation. PDVB-PA@Ag-based degradation processes for the four toxic dyes evaluated were efficient with pseudo-first order reaction rates varying between 1.2 × 10−2 to 3.7 × 10−2 min−1. By coordinating an array of versatile catalytic complexes on an extensive and stable porous support, PDVB-PA@Ag was made highly performant at completing different essential water-cleaning processes.

Ag(I) Complexes of Boron–Containing Schiff Base Ligands: Synthesis, Characterization, Properties and Thermal Stability

Ag(I) Complexes of Boron–Containing Schiff Base Ligands: Synthesis, Characterization, Properties and Thermal Stability

Spectroscopic, spectrophotometric and thermal characterization of synthesized nitrobenzyl-pyridyl ether compounds and Ag (I) complexes, evaluation of their antibacterial activities against plant-borne and food-borne pathogens

Spectroscopic, spectrophotometric and thermal characterization of synthesized nitrobenzyl-pyridyl ether compounds and Ag (I) complexes, evaluation of their antibacterial activities against plant-borne and food-borne pathogens

Substituents' Effect on the Photophysics of Trinuclear Copper(I) and Silver(I) Pyrazolate-Phosphine Cages.

A series of structurally similar trinuclear macrocyclic copper(I) and silver(I) pyrazolate complexes bearing various short-bite diphosphine R2PCH(R')PR2 ligands are reported. Upon diphosphine coordination, the planar geometry of the initial complexes undergoes bending along the line between two metal atoms coordinated to the phosphorus moieties. The complexes based on dcpm ligands (R = cyclohexyl, R' = H, Ph) do not exhibit dynamic behavior in solution at room temperature on the 31P NMR time scale as it was previously observed for similar trinuclear copper complexes bearing the dppm (R = Ph, R' = H) scaffold. All copper(I) complexes exhibit thermally activated delayed fluorescence (TADF) behavior in the solid state. Importantly, the use of aliphatic substituents on the phosphorus atoms instead of aromatic ones leads to an almost double increase in the quantum efficiency (ΦPL) of photoluminescence by eliminating nonradiative decay from the 3LCPh states of the dppm aromatic rings. The higher donating ability of the substituents in the pyrazolate ligand (CF3 vs CH3) lowers the energy of the metal-centered excited state, allowing for a significant metal impact on the T1 state. Finally, the Ag(I) complex displays an emission efficiency of approximately 14%, being the highest among known trinuclear silver(I) pyrazolate homometallic derivatives.

A scorpion-like NHC Ag(I) complex based on triazinetrione: Preparation, structure and recognition to dihydrogen phosphate

A tri-imidazolium salt LH3·(PF6)3 and its NHC (N-heterocyclic carbene) Ag(I) complex 1 were prepared and characterized. The structures of LH3·(PF6)3 and 1 were demonstrated by X-ray diffraction analysis. In LH3·(PF6)3, two imidazoles lied on the same side of triazinetrione plane, and the third imidazole lied on another side of triazinetrione plane. Complex 1 was of a scorpion-like structure with a 12-membered macrometallocycle. Additionally, the selective recognition of 1 for H2PO4- was studied on the basis of fluorescent spectra, 1H NMR, MS and IR. The high association constant for 1·H2PO4- (K = 3.3 × 104 M-1) showed that 1 had strong association ability to H2PO4-. The low detection limit (2.54 × 10-10 mol/L) indicated that the detection of 1 to H2PO4- was sensitive.

Exploration of Synthesis and Coordination Chemistry of Thiazole-Containing Calix[3]Pyrroles

Calix[n]pyrroles have been used as powerful and specific receptors and as extractants for anions and ion pairs over the past 20 years. In the recent past, calix[4]pyrroles have been used as systems that can move ions and ion pairs over lipophilic membranes [1]. Unfortunately, the coordination chemistry of calix[n]pyrroles hardly explored. The ring-contracted analog of calix[n]pyrrole, calix[3]pyrrole, was synthesized and recently published [2]. The structure of calix[3]pyrrole and its analogues is strained, and they show an appealing strain-induced ring expansion response. On the other hand, the synthesis of calix[3]pyrrole requires multistep reactions including cyclization of hexaketone precursor and Paar–Knorr synthesis with the total yield of 4%. Extended use of calix[3]pyrrole analogues necessitates further refinement of the synthesis process.Here, we demonstrate the synthesis of new calix[3]pyrroles analogue, calix[1]pyrrole[2]thiazole (3). Direct macrocyclization between bis(α-bromoketone) and 2,2-dimethylpropane (bis-thioamide) produced the calix[1]furan[2]thiazole (1), with 60% yield. The furan unit of 1 was converted into pyrrole to give calix[1]pyrrole[2]thiazole 3 (Figure 1).Single-crystal X-ray analysis revealed a cone-shaped conformation of calix[1]pyrrole[2]thiazole 3, with all three heterocycles pointing in the same direction through strong intramolecular hydrogen bonding. However, unlike calix[3]pyrrole, calix[1]pyrrole[2]thiazole was completely stable under acidic conditions, which may be due to the basic nature of the thiazolimine units.Metal coordination of calix[1]pyrrole[2]thiazole was attempted and its Zn(II), Ag(I) and Pd(II) complexes were obtained by appropriate metalation procedures. The central metal ion of the Zn(II) complex is coordinated by a conical 3 and an axial ethyl group to behave as a monoanionic tridentate ligand. In contrast, it acts as a bidentate neutral ligand for Pd(II) or Ag(I) complexation. The synthesis of meso-aza calix[1]pyrrole[2]thiazole is in progress. Figure 1

Amine-substituted heterocyclic thioamide Cu(I) and Ag(I) complexes as effective anticancer and antibacterial agents targeting the periplasm of E. coli bacteria

Metal complexes showing dual activity against cancer and bacterial infections are currently the focus of significant interest for their potential in treating life-threatening diseases. Aiming to investigate the impact of ligand substituents on these bioactivity properties of Group 11 d10 metal complexes, we herein present a series of mononuclear Cu(I) and Ag(I) complexes featuring the bis–NH2–substituted heterocyclic thioamide dap2SH (=4,6-diaminopyrimidine-2-thione), namely [AgCl(dap2SH)(PPh3)2] (1), [CuBr(dap2SH)(PPh3)2] (2), [CuBr(dap2SH)(xantphos)] (3), [Ag(dap2S)(xantphos)] (4), and [Cu(dap2S)(xantphos)] (5) (xantphos = 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene). Complexes were characterized by means of different physicochemical methods (i.e., single crystal X-ray diffraction as well as FTIR, NMR, UV–Vis and fluorescence spectroscopy), and studied in-vitro for their antibacterial and anticancer activity against a variety of bacterial strains and cancer cell lines. Complexes 1–3 effectively inhibited both Gram (+) and Gram (−) bacterial growth, while cellular uptake studies for the most potent complex 1 against E. coli bacteria revealed the accumulation of Ag(I) ions in the periplasm of the bacteria. A high anti-proliferative effect was observed for 1 and 5 against A549, MCF7 and PC3 cancer cell lines, with 1 being capable of inducing apoptosis in A549 cells, as suggested by flow cytometry analysis. DNA interaction studies revealed the capacity of 1 to intercalate between base-pairs of CT DNA. All complexes had a moderate-to-high capacity to scavenge free radicals preventing oxidative stress. Molecular docking calculations, in combination with the experimentally obtained data, provided insights for potential mechanisms of the bioactivity of the complexes.

Synthesis and in vitro Biological Assessments of Novel Thiazole-Based Thiosemicarbazone Complexes

In the present work, novel heterocyclic thiazole-based thiosemicarbazone Ag(I) complexes (Hc1, Hc2, Hc3) were obtained using the template method. The structures of synthesized thiosemicarbazone compounds were determined by some spectroscopic techniques (element analysis, infrared spectra (IR), thermogravimetric analysis (TGA), organic elemental analysis, and magnetic susceptibility measurements). The biological activities of novel heterocyclic thiazole-based thiosemicarbazone Ag(I) complexes werev screenedv in vitro against selected disease-causing pathogens (Micrococcus luteus ATCC9341, Staphylococcus epidermidis ATCC12228, Bacillus cereus RSKK863, Pseudomonas aeroginosa ATCC27853, Klebsiella pneumonia ATCC27853, Enterobacter aerogenes ATCC51342, Salmonellav typhi H NCTC9018394, Shigella dysenteria NCTC2966, Proteus vulgaris RSKK96026, Candidav albicans Y-1200-NIH) were as potential antimicrobial agents. It was determined that the thiazole-based thiosemicarbazone Ag(I) complexes exhibited high or moderate antibacterial and antifungal activity.

New nano-complexes targeting protein 3S7S in breast cancer and protein 4OO6 in liver cancer investigated in cell line

Cancer, a lethal ailment, possesses a multitude of therapeutic alternatives to combat its presence, metal complexes have emerged as significant classes of medicinal compounds, exhibiting considerable biological efficacy, especially as anticancer agents. The utilization of cis-platin in the treatment of various cancer types, including breast cancer, has served as inspiration to devise novel nanostructured metal complexes for breast cancer therapy. Notably, homo- and hetero-octahedral bimetallic complexes of an innovative multifunctional ether ligand (comprising Mn(II), Ni(II), Cu(II), Zn(II), Hg(II), and Ag(I) ions) have been synthesized. To ascertain their structural characteristics, elemental and spectral analyses, encompassing IR, UV–Vis, 1H-NMR, mass and electron spin resonance (ESR) spectra, magnetic moments, molar conductance, thermal analysis, and electron microscopy, were employed. The molar conductance of these complexes in DMF demonstrated a non-electrolytic nature. Nanostructured forms of the complexes were identified through electron microscopic data. At ambient temperature, the ESR spectra of the solid complexes exhibited anisotropic and isotropic variants, indicative of covalent bonding. The ligand and several of its metal complexes were subjected to cytotoxicity testing against breast cancer protein 3S7S and liver cancer protein 4OO6, with the Ag(I) complex (7) evincing the most potent effect, followed by the Cu(II) with ligand (complex (2)), Cis-platin, the ligand itself, and the Cu(II)/Zn(II) complex (8). Molecular docking data unveiled the inhibitory order of several complexes.

A new bio‐active Schiff base ligand and its Ni(II), Cu(II), Ag(I), Zn(II), Cd(II), and La(III) binuclear complexes: synthesis, DFT analysis, antimicrobial, DNA interaction, COXII inhibition, and molecular docking studies

A new bio‐active Schiff base ligand and its Ni(II), Cu(II), Ag(I), Zn(II), Cd(II), and La(III) binuclear complexes: synthesis, DFT analysis, antimicrobial, DNA interaction, COXII inhibition, and molecular docking studies

Attaching Metal-Containing Moieties to β-Lactam Antibiotics: The Case of Penicillin and Cephalosporin.

Procedures for the preparation of transition metal complexes having intact bicyclic cepham or penam systems as ligands have been developed. Starting from readily available 4-azido-2-azetidinones, a synthetic approach has been tuned using a copper-catalyzed azide-alkyne cycloaddition between 3-azido-2-azetinones and alkynes, followed by methylation and transmetalation to Au(I) and Ir(III) complexes from the mesoionic carbene Ag(I) complexes. This methodology was applied to 6-azido penam and 7-azido cepham derivatives to build 6-(1,2,3-triazolyl)penam and 7-(1,2,3-triazolyl)cepham proligands, which upon methylation and metalation with Au(I) and Ir(III) complexes yielded products derived from the coordination of the metal to the penam C6 and cepham C7 positions, preserving intact the bicyclic structure of the penicillin and cephalosporin scaffolds. The crystal structure of complex 28b, which has an Ir atom directly bonded to the intact penicillin bicycle, was determined by X-ray diffraction. This is the first structural report of a penicillin-transition-metal complex having the bicyclic system of these antibiotics intact. The selectivity of the coordination processes was interpreted using DFT calculations.

Silver(I) Complexes with Mefenamic Acid and Nitrogen Heterocyclic Ligands: Synthesis, Characterization, and Biological Evaluation.

Four Ag(I) complexes with mefenamato and nitrogen heterocyclic ligands, [Ag(2-apy)(mef)]2 (1), [Ag(3-apy)(mef)] (2), [Ag2(tmpyz)(mef)2] (3), and {[Ag(4,4'-bipy)(mef)]2(CH3CN)1.5(H2O)2}n (4), (mef = mefenamato, 2-apy = 2-aminopyridine, 3-apy = 3-aminopyridine, tmpyz = 2,3,5,6-tetramethylpyrazine, 4,4'-bipy = 4,4'-bipyridine), were synthesized and characterized. The interactions of these complexes with BSA were investigated by fluorescence spectroscopy, which indicated that these complexes quench the fluorescence of BSA by a static mechanism. The fluorescence data also indicated that the complexes showed good affinity for BSA, and one binding site on BSA was suitable for the complexes. The in vitro cytotoxicity of the four complexes against human cancer cell lines (MCF-7, HepG-2, A549, and MDA-MB-468) and one normal cell line (HTR-8) was evaluated by the MTT assay. Complex 1 displayed high cytotoxic activity against A549 cells. Further studies revealed that complex 1 could enhance the intracellular levels of ROS (reactive oxygen species) in A549 cells, cause cell cycle arrest in the G0/G1 phase, and induce apoptosis in A549 cells in a dose-dependent manner.

Insights into microwave‐promoted synthesis of 3‐methyl‐4‐phenyl‐4,9‐dihydro‐1H‐pyrazolo[3,4‐d][1,2,4]triazolo[1,5‐a]pyrimidine derivatives catalyzed using new Pd (II),Cu (II),VO (II), and Ag(I) complexes as a heterogeneous catalyst and computational studies

Four novel Pd (II), Cu (II), VO (II), and Ag(I) complexes were prepared from benzimidazole ligand through bidentate chelating mode. Alternative spectral and analytical tools were applied to elucidate their structural and molecular formulae. This study was extended to investigate stability and stoichiometry of complexes in solution, using standard methods. In addition, the best atomic distribution within structural forms was obtained via the density functional theory (DFT) method. This computational study fed us with significant physical characteristics for differentiation. Also, DFT/time‐dependent DFT computations were performed applying (B3LYP/6‐311++G[d,p]/aug‐cc‐pVTZ/aug‐cc‐pVTZ‐PP) level in order to investigate the electronic behavior of the compounds. These results demonstrated good agreement with the experimental data. Computational data discriminate Pd (II) complex by some physical features, which may be promising in the catalytic field. This complex was selected to play a catalytic function to synthesize 3‐methyl‐4‐phenyl‐4,9‐dihydro‐1H‐pyrazolo[3,4‐d][1,2,4]triazolo[1,5‐a]pyrimidine derivatives using microwave irradiation in a one‐pot reaction. The catalyst was selected for this application based on the history of Pd (II) complexes and the properties expected theoretically. A condensation reaction for 3‐methyl‐5‐pyrazolone, aromatic aldehyde, and 5‐aminotetrazole was carried out under mild reaction conditions by microwave irradiation. All reaction conditions were optimized among those variable Lewis acid catalysts in comparison with our new complexes. DOBPAPd catalyst displayed superiority in overall trials with high yield, short time, and green conditions (solvent H2O/EtOH). Also, the recovery of hetero catalyst was succeeded and reused by the same efficiency up to five times after that the efficiency was reduced. The mechanism of action was proposed based on the ability of Pd (II) for adding extra‐bonds over z‐axis and supported by theoretical aspects.