Iodine Atoms Research Articles

Molecular Evidence for the Axial Coordination Effect of Atomic Iodine on Fe‐N4 Sites in Oxygen Reduction Reaction

AbstractWe present a molecular‐scale investigation of the axial coordination effect of atomic iodine on Fe‐N4 sites in the oxygen reduction reaction (ORR) by electrochemical scanning tunneling microscopy (ECSTM). A well‐defined model catalytic system with explicit and uniform iodine‐coordinated Fe‐N4 sites was constructed facilely by the self‐assembly of iron(II) phthalocyanine (FePc) on an I‐modified Au(111) surface. The electrocatalytic activity of FePc for the ORR shows notable enhancement with axial iodine ligands. The modulation of the electronic structure of Fe sites to evoke a higher spin configuration by axial iodine was evidenced. The interaction strength between oxygen‐containing species and active centers becomes weaker due to the presence of iodine ligands, and the reaction is thermodynamically preferable. Furthermore, the reaction dynamics of FePc on I/Au(111) were explicitly determined via in situ ECSTM potential pulse experiments. In contrast, axial atomic iodine was found inefficacious for improving the activity of Co‐N4 sites, and electron rearrangement was found to be marginal, demonstrating that adequate interactions between axial ligands and metal sites for optimizing electronic structures and catalytic behaviors are prerequisites for the impactful role of axial ligands.

Investigation of the reaction of hydrogen iodide with a chlorine atom in the atmosphere above the sea

By the method of resonant fluorescence (RF) of chlorine atoms and iodine atoms, the rate constant of the reaction of a chlorine atom with hydrogen iodide at a temperature of 298 K. The values of the reaction constants measured by both methods turned out to be quite close. The role of this reaction in the chemistry of the troposphere above the surface of the oceans is discussed.

Structural, electronic, optical and thermoelectric properties of FrSnI3-xFx (X=0, 1, 2, 3) perovskites using the TB-mBJ approach

In this study, we investigate the structural, optical, electronic, and thermoelectric properties of FrSnI3-xFₓ (x = 0, 1, 2, 3) perovskites using density functional theory with the modified Becke-Johnson method (TB-mBJ) for exchange correlation functions. This research is the first theoretical investigation of these promising materials. Our results show that each variant of the perovskite exhibits p-type semiconductor behavior, and that the energy gap of FrSnI₃ can be tuned by substituting an iodine atom with fluorine. This substitution causes a significant variation in the energy gap, ranging from 1.169 eV to 2.951 eV. In particular, the FrSnI₂F compound stands out with a direct gap of 1.539 eV, making it an ideal candidate for solar cell applications. Optical properties, including real and imaginary dielectric function components, absorption and refractive indices, highlight the performance of these materials. Their high absorption capabilities suggest that these perovskites can be tailored and integrated into optical and optoelectronic devices in a variety of spectral ranges.Furthermore, thermoelectric property calculations using BoltzTrap software show that FrSnI3-xFₓ (x = 0, 1, 2, 3) has a promising Seebeck coefficient and an impressive figure of merit approaching unity at high temperatures. These results underscore the immense potential of these materials in thermoelectric applications, opening the door to new possibilities in energy conversion technology.

Acyclic Diaminocarbene Platinum(IV) Complexes Synthesized by the Oxidative Addition of MeI and I<sub>2</sub>

The oxidative addition of methyl iodide or molecular iodine to the bis(С,N-chelate) deprotonated diaminocarbene platinum(II) complexes [Pt{C(N(H)Ar)(NC(N(H)Ph)N(Ph)}2] (Ar = C6H3-2,6-Me2 (Xyl), C6H2-2,4,6-Me3 (Mes), and C6H4-4-Me (pTol)) affords the corresponding platinum(IV) derivatives in a yield of 89–99%. The addition of CF3CO2H is accompanied by the protonation of the nitrogen atoms of the diaminocarbene fragment to form the cationic complexes [[PtI(X)-{C(N(H)Ar)(NC(N(H)Ph)N(Ph)}2]CF3CO2H (X = Me, I). The structures of the compounds are determined by elemental analysis; high resolution mass spectrometry with electrospray ionization (ESI HRMS); IR spectroscopy; 1H, 13C{1H}, 19F{1H}, and 195Pt{1H} NMR spectroscopy; 2D NMR spectroscopy (1H,1Н COSY, 1H,1Н NOESY, 1H,13C HSQC, 1H,13C HMBC, 1H,15N HSQC, 1H,15N HMBC), and X-ray diffraction (XRD) and thermogravimetric analyses. The synthesized platinum(IV) complexes are thermally stable to 200–260°C and are electroneutral molecules with the octahedral coordination sphere formed by two deprotonated diaminocarbene C,N-chelate substituents and iodine and methyl or two iodine atoms localized in the apical positions.

Unveiling elevated curie temperature and exceptional perpendicular magnetic anisotropy in chlorinated monolayer CrI3

Due to the finite band gap and a ferromagnetic ground state, the CrI3 monolayer is attracting great research interests. However, the low Curie temperature of 46 K is one of the major obstacles for spintronics applications. Here, we have investigated the magnetic properties of chlorinated CrI3 monolayer with varying concentration of Cl. We investigated the dynamical and thermal stability by phonon dispersion and ab-initio molecular dynamic simulation. The band gap was decreasing with increasing Cl concentration and a half-metallic state is obtained at Cl concentration of 4.22 × 1014/cm2. The pristine CrI3 monolayer had perpendicular magnetic anisotropy energy of 0.84 meV/Cr. We find that this perpendicular magnetic anisotropy energy can be even enhanced twice by chlorination. Due to the hybridization of I and Cr atom, we found the spin asymmetric density of states in the iodine atom and this strong enhancement in the magnetic anisotropy originated from asymmetric spin features in iodine atom. We propose that the chlorination can increase the Curie temperature up to 204 K and this is almost four times enhanced value. Based on these finding, we propose that the chlorinated CrI3 system can be a promising material for spintronics applications.

Surface Chemistry Regulation in Cu4I4-Triazolate Metal-Organic Frameworks for One-Step C3H6 Purification from Quaternary C3 Mixtures.

C3H6 is a crucial building block for many chemicals, yet separating it from other C3 hydrocarbons presents a significant challenge. Herein, we report a hydrolytically stable Cu4I4-triazolate metal-organic framework (MOF) (JNU-9-CH3) featuring 1D channels decorated with readily accessible iodine and nitrogen atoms from Cu4I4 clusters and triazolate linkers, respectively. The exposed iodine and nitrogen atoms allow for cooperative binding of C3 hydrocarbons, as evidenced by in situ single-crystal crystallography and Raman spectroscopy studies. As a result, JNU-9-CH3 exhibits substantially stronger binding affinity for C3H4, CH2═C═CH2, and C3H8 than that for C3H6. Breakthrough experiments confirm its ability to directly separate C3H6 (≥99.99%) from C3H4/CH2═C═CH2/C3H8/C3H6 mixtures at varying ratios and flow rates. Overall, we illustrate the cooperative binding of C3 hydrocarbons in a Cu4I4-triazolate MOF and its highly efficient C3H6 purification from quaternary C3 mixtures. The study highlights the potential of MOF adsorbents with metal-iodide clusters for cooperative bindings and hydrocarbon separations.

Biodegradable copper-iodide clusters modulate mitochondrial function and suppress tumor growth under ultralow-dose X-ray irradiation

Both copper (Cu2+/+) and iodine (I−) are essential elements in all living organisms. Increasing the intracellular concentrations of Cu or I ions may efficiently inhibit tumor growth. However, efficient delivery of Cu and I ions into tumor cells is still a challenge, as Cu chelation and iodide salts are highly water-soluble and can release in untargeted tissue. Here we report mitochondria-targeted Cu-I cluster nanoparticles using the reaction of Cu+ and I− to form stable bovine serum albumin (BSA) radiation-induced phosphors (Cu-I@BSA). These solve the stability issues of Cu+ and I− ions. Cu-I@BSA exhibit bright radioluminescence, and easily conjugate with the emission-matched photosensitizer and targeting molecule using functional groups on the surface of BSA. Investigations in vitro and in vivo demonstrate that radioluminescence under low-dose X-ray irradiation excites the conjugated photosensitizer to generate singlet oxygen, and combines with the radiosensitization mechanism of the heavy atom of iodine, resulting in efficient tumor inhibition in female mice. Furthermore, our study reveals that BSA protection causes the biodegradable Cu-I clusters to release free Cu and I ions and induce cell death by modulating mitochondrial function, damaging DNA, disrupting the tricarboxylic acid cycle, decreasing ATP generation, amplifying oxidative stress, and boosting the Bcl-2 pathway.

The Impact of Bromine Surface Doping on the Structural, Optical, and Morphological Properties of Bismuth‐Based Perovskite Film as a Light‐Absorber in Perovskite Solar Cells

Bismuth‐based perovskite materials have concerned significant attention due to their low‐toxic and stable properties. However, achieving smooth and dense thin films for the preferential growth of bismuth‐based perovskite along the c‐axis, which is conducive to the preparation of solar cells, is challenging. Therefore, using halogen atoms to partially replace iodine atoms and constrain anisotropic growth has been shown to be an effective method for obtaining high‐quality perovskite films. Herein, Br doping with varying concentrations is used to treat bismuth‐based perovskite films with larger and denser grains compared to those without doping. When a small amount of Br ions is doped, the surface of the perovskite layer becomes more uniform, significantly improving the compactness of the perovskite film. Additionally, proper Br doping can reduce internal defects in the films, effectively inhibiting nonradiative recombination, enhancing light absorption, and increasing carrier lifetime. The optimal power conversion efficiency of Br‐doped bismuth halide perovskite solar cells is found to be 0.136%, compared to 0.087% for pristine devices.

Crystal chemical investigations on TiU8S17 and U36Lu21S93I3 - ordered and disordered multinary uranium sulfides

The crystal chemistry of uranium sulfides is characterized by a large diversity in composition, crystal structures, oxidation states and physical properties. This holds also for TiU8S17 and U36Lu21S93I3, of which large single crystals up to several mm in length were grown by chemical vapor transport using iodine as a transport agent. TiU8S17 crystallizes with the monoclinic CrU8S17 structure type (C2/m, a = 13.3477(2) Å, b = 8.4927(2) Å, c = 10.4836(2) Å, β = 101.207(2)°) featuring distorted octahedra [TiS6] and bicapped trigonal prisms [US8]. Interatomic distances and X-ray photoelectron spectra indicate tetravalent uranium. Disordered U36Lu21S93I3 represents a new structure type (R3¯m, 13.3841(2) Å, 20.6447(2) Å) with an average crystal structure exhibiting square antiprisms [LuS8], bi- and tricapped trigonal prisms [US8] and [US9] and distorted octahedra [IU6]. Lutetium and sulfur atoms are disordered similar to Ce53Fe12S90X3, La53Fe12S90X3 (X = Cl, Br, I) and La52Fe12S90. This might be caused by positional shifts of iodine atoms away from the center of the polyhedron, thus avoiding unusually long U–I distances and severely disrupting the order of neighboring lutetium and sulfur atoms. The results of chemical analyses (ICP-MS, EDX), electron microscopy (TEM) and X-ray photoelectron spectroscopy support the composition and crystal structure of U36Lu21S93I3 and indicate mixed valency of uranium and charge balance according to the crystal chemical formula (U+III)18(U+IV)18(Lu+III)21(S-II)93(I–I)3.

Near-infrared hemicyanine photosensitizer for targeted mitochondrial viscosity imaging and efficient photodynamic therapy

As a severe threat to human health, cancer has always been one of the most significant challenges facing the medical field. However, there is currently no effective technology or method to diagnose and treat cancer simultaneously. Therefore, developing a new approach that integrates diagnosis and treatment holds promise as a means of achieving personalized and precise cancer therapy. In this study, we developed a novel dual-functional near-infrared mitochondrial-targeted photosensitizer, Hcy-I, which is capable of simultaneously monitoring cellular viscosity and specifically targeting mitochondria for photodynamic therapy. Compared with traditional hemicyanine dyes, the introduction of iodine atoms in Hcy-I enhanced spin–orbit coupling (SOC) and promoted the intersystem crossing (ISC) rate, thereby increasing the efficiency of singlet oxygen (1O2) generation. In vitro experiments demonstrated that Hcy-I exhibited high sensitivity to viscosity variations and efficiently generated 1O2 under 638 nm laser irradiation, with an 1O2 quantum yield of up to 48.9 %. Cell experiments further revealed that this photosensitizer could effectively target mitochondria for photodynamic therapy, disrupting mitochondrial membrane potential and inducing cell death. When treated with Hcy-I at a concentration of 0.8 µM, the survival rate of HepG-2 cells was only 13 %. These results suggested that Hcy-I had the potential to integrate cancer diagnosis and treatment. The research not only promotes the development of photodynamic thereby technology, but also opens up new avenues for the diagnosis and treatment of cancer.

Accelerating the discovery of type Ⅱ photosensitizer: Experimentally validated machine learning models for predicting the singlet oxygen quantum yield of photosensitive molecule

Photodynamic therapy (PDT) is an emerging cancer treatment that mainly relies on photosensitizer (PS) to generate singlet oxygen for tumor destruction. Developing PSs with high singlet oxygen quantum yields (SO-QYs) requires extensive experimentation, limiting their rapid screening. Herein, to streamline this process, this study introduces several machine learning (ML) models that accurately predicts SO-QY across various experimental conditions. The models’ establishment is based on two feature matrices derived from Morgan fingerprints (MFPs) and descriptors (molecular descriptors and quantum chemical descriptors, MD_QCDs). Comparative and evaluative results indicate that the XGBoost model constructed with MFPs and the AdaBoost model constructed with MD_QCDs exhibit superior predictive performance, with R2 values of 0.8648 and 0.8460, respectively. Furthermore, by utilizing SHapley Additive exPlanations (SHAP) analysis and quantum chemistry, we analyzed that the iodine atoms and larger conjugated systems significantly influenced the SO-QY. Experimental validation, based on this analysis, demonstrates that our models not only possess excellent predictive capabilities but also exhibit strong interpretability. In summary, this work has established several interpretable models with outstanding predictive performance, which can aid in the more rapid screening of PSs, thus promoting their application in PDT.

Synthesis and Anticancer Properties of Heterobimetallic Fe(II)/Pd(II) Complexes Bearing Different Butadienyl Fragments

In this work, we describe the synthesis of heterobimetallic Fe(II)/Pd(II) complexes bearing different halides and halide‐substituted butadienyl ligands. The synthetic approach involves the preparation of suitable Pd(II)‐butadienyl precursors containing a thioquinoline moiety, followed by the substitution of this relatively labile ligand with dppf (dppf = 1,1'‐bis(diphenylphosphino)ferrocene). With the exception of complexes containing at least one iodine atom, all compounds were synthesized in high yields and purity, and thoroughly characterized using spectroscopic and diffractometric methods. The investigation of the antiproliferative activity of the synthesized organometallic complexes against ovarian and breast cancer cell lines revealed that all compounds exhibit noteworthy cytotoxicity, with IC50 values in the micromolar range and generally comparable to those of cisplatin. Interestingly, significant differences of cytotoxicity among the analysed compounds were observed in the case of MRC‐5 normal cells. Of particular interest is the dichloride derivative 3a, which is essentially inactive towards non‐cancerous cells (IC50 > 100 µM), thus demonstrating promising in vitro selectivity that we believe warrants further investigation in the future.

Pyrazolyliodonium platinum(II) trichloride features the highest positive electrostatic potential on the iodine atom among uncharged halogen bond donors

This study presents a new uncharged platinum(II) complex with a pyrazolyliodonium ligand, which features an exceptionally large σ-hole on the iodine atom. Single-crystal X-ray diffraction analysis reveals the structure of the [LPtCl3]·2DMF complex, highlighting two types of intermolecular halogen bonds: a C−I⋯O bond with DMF and C−I⋯Cl bonds with the platinum complex. Quantum chemical calculations confirm the high positive electrostatic potential on the iodine σ-hole, demonstrating its significant halogen bond donor ability.

Supramolecular Assembly of Cesium Copper Iodine Resulting in Rich Emission Properties

AbstractCrown ether‐assisted supramolecular assembly is a robust strategy for manipulating low‐dimensional metal halides. In this study, the supramolecular assembly of 0D‐Cs3Cu2I5 is presented. Upon the addition of 15‐crown‐5 (15C5) to Cs3Cu2I5, 15C5 immediately coordinates with Cs+ to form the cone‐shaped [(15C5)Cs]+. Simultaneously, one of the iodine atoms is removed from the [Cu2I5]3‐ cluster, resulting in the formation of a sub‐planar rhombic [Cu2I4]2− unit. This process leads to white emission, specifically [(15C5)Cs]2[Cu2I4], which exhibits a photoluminescence quantum yield (PLQY) close to unity. The [(15C5)Cs]+ further reacts with 15C5 to form the sandwich‐type cationic structure [(15C5)2Cs]+, accompanied by the generation of red emission [(15C5)2Cs]2[Cu2I4]. By carefully controlling the amount of 15C5, various emission composites can be achieved, particularly tunable white emission. The assembly process is reversible. The pristine Cs3Cu2I5 can be recovered after thermal curing because of the volatility of crown ether and the weak Cs‐crown ether bond. Theoretical calculations have demonstrated that the coordination of the crown ether primarily affects the energy level, leading to changes in the excited state and photophysical properties. The applications in anticounterfeiting and LED phosphors have been demonstrated. This work provides a new approach for the development of low‐dimensional copper halides with promising applications in optoelectronics.

Hydrogen Bonding Analysis of Structural Transition-Induced Symmetry Breaking and Spin Splitting in a Hybrid Perovskite Employing a Synergistic Diffraction-DFT Approach.

Two-dimensional (2D) hybrid organic-inorganic perovskites (HOIPs) offer an outstanding opportunity for spin-related technologies owing in part to their tunable structural symmetry breaking and distortions driven by organic-inorganic hydrogen (H) bonds. However, understanding how H-bonds tailor inorganic symmetry and distortions and therefore enhance spin splitting for more effective spin manipulation remains imprecise due to challenges in measuring H atom positions using X-ray diffraction. Here, we report a thermally induced structural transition (at ∼209 K) for a 2D HOIP, (2-BrPEA)2PbI4 [2-BrPEA = 2-(2-bromophenyl)ethylammonium], which induces inversion asymmetry and a strong spin splitting (ΔE > 30 meV). While X-ray diffraction generally establishes heavy atom coordinates, we utilize neutron diffraction for accurate H atom position determination, demonstrating that the structural transition-induced rearrangement of H-bonds with distinct bond strengths asymmetrically shifts associated iodine atom positions. Consequences of this shift include an increased structural asymmetry, an enhanced difference between adjacent interoctahedra distortions (i.e., Pb-I-Pb bond angles), and therefore significant spin splitting. We further show that H-only density-functional theory (DFT) relaxation of the X-ray structure shifts H atoms to positions that are consistent with the neutron experimental data, validating a convenient pathway to more generally improve upon HOIP H-bonding analyses derived from quicker/less-expensive X-ray data.

Engineering the optoelectronic and thermoelectric properties of Cs2BiAgY6 (Y= Br or Cl) double perovskites through doping with iodine: A DFT study

First-principles calculations are used to study the optoelectronic and thermoelectric properties of Cs2BiAgY6-xIx (where Y= Br or Cl, and x = 0.0, x = 0.15 or x = 0.3) materials by replacing Y atom by Iodine atom (I). Our results show that the pure and doped Cs2BiAgY6-xIx structures represent p-type semiconductors with indirect band gaps. It is observed that with the increase of the I concentration in Cs2BiAgY6-xIx, the band gap decreases from 1.841 eV (x = 0.0) to 1.677 eV (x = 0.3), and from 2.309 eV (x = 0.0) to 2.022 eV (x = 0.3) for Y= Br and Y= Cl, respectively. Moreover, with a concentration of x = 0.3 (5.00 %), of Iodine in Cs2BiAgY6-xIx, the absorption coefficient shifted from the ultraviolet light to the visible light region. Furthermore, thermoelectric properties show that electrical and thermal conductivities increase with the increase of the temperature from (0 K–800 K), indicating the vibrations of atoms and the movement of electrons. These results predict that Cs2BiAgY6-xIx (where Y= Br or Cl, and x = 0.15 or x = 0.3) compounds are promising non-toxic and stable absorber perovskite materials for solar cell applications.

Elucidating the crystal structures of heteronuclear salen complexes CuL-CdX2 with experimental and computational methods

Two novel heteronuclear salen-type complexes, CuL1-CdCl2 and CuL2-CdI2, have been successfully synthesized and characterized. The characterization processes utilized single-crystal X-ray diffraction, elemental, and FT-IR analysis, revealing the structural properties of the complexes. In both complexes, the Cu(II) ion exhibited an approximate square planar geometry (CuN2O2), where the deprotonated phenoxide-type ligand L2− coordinated to form N2O2. Conversely, For CuL1-CdCl2, the Cd(II) ion displayed a trigonal prismatic geometry, surrounded by two chlorine atoms and four oxygen atoms. Intermolecular and intramolecular interactions within the complex were facilitated by CH···Cl, CH···N, and CH···O hydrogen bondings. For CuL2-CdCl2, the Cd(II) ion displayed a trigonal prismatic geometry, surrounded by two iodine atoms and four oxygen atoms. Intermolecular interactions within the complex were facilitated by weak CH···I hydrogen bonding, while the overall stability of the framework was ensured through weak π···π stacking interactions. According to the Hirshfeld surface analysis results, the H···H contacts constitute a large part of the total surface area for both complexes; this highlights the importance of hydrogen bond interactions in stabilizing the crystal arrangement. The theoretical analysis of the complexes was executed by using Becke's three-parameter hybrid functional for the exchange component and the Lee-Yang-Parr (LYP) correlation function with the LanL2DZ basis set to achieve the optimized geometrical parameters. The results showed that experimental and theoretical calculations were in agreement.

Iodine- and nitrogen-CO-doped carbon flower materials for the anode electrode of lithium-ion batteries

As green anode materials with wide distribution, controllable cost, and diversified structure, carbon materials have received more attention. In this paper, iodine- and nitrogen-co-doped carbon flower materials were prepared. The flower-like structure of the material ensures the rapid diffusion of lithium ions, and the synergistic effect of iodine and nitrogen atoms improves the pore size distribution, the conductivity and the active sites of carbon materials realizing the high ion storage and the fast charge diffusion. As the anode material of lithium-ion batteries, the iodine- and nitrogen-co-doped carbon flower could have the capacitance of 410 mAh g[Formula: see text] at the current density of 0.1 A g[Formula: see text] after 150 cycles and 181 mAh g[Formula: see text] at the high current density of 2.0 A g[Formula: see text] after 1000 cycles. The results of electrochemical impedance spectroscopy, kinetics, and GITT show this material has fast charge transport kinetics and excellent rate performance.

In-silico mechanistic analysis of adsorption of Iodinated Contrast Media agents on graphene surface

The study aims at assessing the potential of graphene-based adsorbents to reduce environmental impacts of Iodinated Contrast Media Agents (ICMs). We analyze an extensive collection of ICMs. A modeling approach resting on molecular docking and Density Functional Theory simulations is employed to examine the adsorption process at the molecular level. The study also relies on a Quantitative Structure-Activity Relationship (QSAR) modeling framework to correlate molecular properties with the adsorption energy (Ead) of ICMs, thus enabling identification of the key mechanisms underpinning adsorption and of the key factors contributing to it. A collection of distinct QSAR-based models is developed upon relying on Multiple Linear Regression and a standard genetic algorithm method. Having at our disposal multiple models enables us to take into account the uncertainty associated with model formulation. Maximum Likelihood and formal model identification/discrimination criteria (such as Bayesian and/or information theoretic criteria) are then employed to complement the traditional QSAR modeling phase. This has the advantage of (a) providing a rigorous ranking of the alternative models included in the selected set and (b) quantifying the relative degree of likelihood of each of these models through a weight or posterior probability. The resulting workflow of analysis enables one to seamlessly embed DFT and QSAR studies within a theoretical framework of analysis that explicitly takes into account model and parameter uncertainty. Our results suggest that graphene-based surfaces constitute a promising adsorbent for ICMs removal, π-π stacking being the primary mechanism behind ICM adsorption. Furthermore, our findings offer valuable insights into the potential of graphene-based adsorbent materials for effectively removing ICMs from water systems. They contribute to ascertain the significance of various factors (such as, e.g., the distribution of atomic van der Waals volumes, overall molecular complexity, the presence and arrangement of Iodine atoms, and the presence of polar functional groups) on the adsorption process.

Employing the Interpretable Ensemble Learning Approach to Predict the Bandgaps of the Halide Perovskites.

Halide perovskite materials have broad prospects for applications in various fields such as solar cells, LED devices, photodetectors, fluorescence labeling, bioimaging, and photocatalysis due to their bandgap characteristics. This study compiled experimental data from the published literature and utilized the excellent predictive capabilities, low overfitting risk, and strong robustness of ensemble learning models to analyze the bandgaps of halide perovskite compounds. The results demonstrate the effectiveness of ensemble learning decision tree models, especially the gradient boosting decision tree model, with a root mean square error of 0.090 eV, a mean absolute error of 0.053 eV, and a determination coefficient of 93.11%. Research on data related to ratios calculated through element molar quantity normalization indicates significant influences of ions at the X and B positions on the bandgap. Additionally, doping with iodine atoms can effectively reduce the intrinsic bandgap, while hybridization of the s and p orbitals of tin atoms can also decrease the bandgap. The accuracy of the model is validated by predicting the bandgap of the photovoltaic material MASn1-xPbxI3. In conclusion, this study emphasizes the positive impact of machine learning on material development, especially in predicting the bandgaps of halide perovskite compounds, where ensemble learning methods demonstrate significant advantages.