Cl Atoms Research Articles

Novel Imine Complexes Incorporating ZrO(II), VO(II), and Pd(II) Cations: Synthesis, DFT Calculation, Molecular Docking, Antimicrobial, and Antitumor Activity

ABSTRACTNovel imine complexes of ZrO(II), VO(II), and Pd(II) have been synthesized and described using IR, TGA, UV/Vis, and 1HNMR methods, along with powder X‐ray diffraction (XRD), elemental (CHN) analysis, mass spectrometry, molar conductance, and magnetic susceptibility measurements. Conductivity measurements indicate that none of the complexes function as electrolytes. Magnetic susceptibility data confirm the paramagnetism of the VO(II) complex, while ZrO(II) and Pd(II) complexes exhibit diamagnetic properties. Various analyses suggest that divalent cations favor a 1:1 metal‐to‐ligand ratio. Biological studies demonstrated that all complexes possess significant antimicrobial activity against a range of bacterial and fungal strains. We also observed that the antimicrobial potency of the metal complexes follows the order: ZrO(II) > Pd(II) > VO(II) > H2A, with the ZrO(II) complex showing the highest inhibition zone (28 mm) against Gram‐negative bacteria. The antifungal activity against Aspergillus flavus increases in the order VO(II) > ZrO(II) > Pd(II) > H2A. Additionally, the complexes exhibit high cytotoxicity against carcinoma cell lines, including the HepG‐2, when compared with the clinically proven vinblastine. Density functional theory (DFT) calculations were performed to elucidate the equilibrium geometry of the imine ligand and its complexes at the B3LYP level of theory, using the Gaussian 09 program with 6‐311G++(dp) basis set for C, H, O, N, and Cl atoms, and lanl2dz for Pd, V, and Zr atoms. Finally, docking studies revealed potential binding modes at the active sites of bacterial and fungal receptors.

Evaluate the potential adsorption of graphynes (perfect and doped) for nitrogen mustard gas: A first principles study

Density functional theory (DFT) calculations are used to thoroughly examine the reactivity and electronic sensitivity of pristine and BN-doped graphyne (BNG) toward nitrogen mustard (NM). Graphyne’s electrical conductivity is unaffected by the weak adsorption of NM, which occurs via the Cl atom on the material with an adsorption energy of roughly −3.1 kcal.mol−1. In addition to decreasing graphyne’s reactivity and work function, substituting isoelectronic BN linkages for CC linkages enhances the HOMO-LUMO energy gap (Eg). BNG’s electrical conductivity increases when Eg drops from 2.99 to 1.82 eV due to the adsorption of NM. Additionally, a significant change in BNG’s work function results in a variation in the field electron emission current. Lastly, it is anticipated that the desorption of NM from the BNG surface will take a brief recovery time of roughly 0.05 s at room temperature. It has also been demonstrated that NM concentration affects changes in electrical conductivity. The findings also suggest that BNG could be a promising NM sensor.

Mechanism and chemoselectivity of nitrile hydrosilylation catalyzed by [E-Rh] (E=Al, Ga, In) heterobimetallic catalysts: A theoretical perspective

Transition metals catalyzed hydrosilylation reaction is of significant values in organic synthesis. Herein the detailed mechanisms of the phenylacetonitrile hydrosilylation catalyzed by bimetallic [E-Rh] (E=Al, Ga, In) catalysts, as well as the RhCl(PPh3)3 monometallic catalyst, were investigated by DFT calculations. The electronic structure analysis indicates that the different atomic contributions of the Rh atom in E-Rh bond result in the polarity variations of the metal-metal bonds and different catalytic activities. The whole catalyzed cycle involves five processes: the formation of rhodium hydride complex, activation of H2SiMe2, insertion of phenylacetonitrile, reductive elimination, and isomerization. The reaction activities of [E-Rh] (E=Al, Ga, In) decrease successively, which is in agreement with the atomic contributions of Rh in three catalysts. DI analysis provides the evidence that the catalytic activity is controlled by the distortion energy of rate-determining state. QTAIM analysis shows the transformation of the Cl atom between two metal atoms, providing a clear description for structural changes in catalytic cycle.

Enhancing the Thermoelectric Performance of n-Type Mg3.2Sb1.5Bi0.5 by Reducing Lattice Thermal Conductivity through the Incorporation of Chlorine-Containing Compounds.

Mg3Sb2-based thermoelectric materials are characterized by their economic efficiency, nontoxicity, and environmental friendliness and represent a highly promising and eco-friendly functional material for midtemperature applications. To achieve a higher thermoelectric performance, we introduced two compounds, LaCl3 and CeCl3, into Mg3.2Sb1.5Bi0.5 under the guidance of first-principles calculations. The Mg3.2Sb1.5Bi0.5 + 0.03CeCl3 sample reached a maximum ZT value of approximately 1.6 at 723 K. The calculations indicate that two n-type dopants, LaCl3 and CeCl3, can adequately improve the band structure of Mg3Sb2, and the introduction of Cl atoms will also lead to lattice distortion and reduce the lattice thermal conductivity (κL). Experimental results demonstrate that the introduction of Cl atoms efficiently reduces the thermal conductivity while improving the electrical transport properties. Specifically, the Mg3.2Sb1.5Bi0.5 + 0.03CeCl3 sample achieved an exceptionally low κL of 0.3 W m-1 K-1 at 723 K, thereby validating the effectiveness of LaCl3 and CeCl3 doping. This work provides valuable insights into achieving thermoelectric decoupling in Mg3Sb2-based thermoelectric materials.

2-Pyridylmetallocenes, Part IX. Sulphur-Substituted 2-Pyridylferrocene: Synthesis and Reactivity towards Pt(II) and Hg(II).

Thio-substituted 2-pyridylferrocenes [CpFe{C5H3(X)(C5H4N)}] (X = SOTol, 3; SMe, 5) were prepared from [CpFe(C5H4R)] (R = SOTol, 1; 2-C5H4N, 2) in moderate yields. The reactions of 3 and 5 with [PtCl2(DMSO)2] yielded the binuclear N, S chelated complexes [CpFe{C5H3(X)(C5H4N)}-(к-N,S)-PtCl2] (X= SOTol, 4, SMe, 6), while the reaction of 5 with Hg(OAc)2/LiCl led to cyclomercuration with generation of [CpFe{C5H2(SMe)(C5H4N)(HgCl)}], 7. The crystal structures of 6·CH2Cl2 and 7 were determined. The structure of 6 showed a weak intramolecular Fe…Pt interaction and several weak intermolecular interactions involving all Cl atoms. Weak intermolecular interactions between Hg and S atoms in the cyclomercurated 7 led to a tetrameric structure involving a Hg2S2 ring.

Enhancing high-temperature chloride molten salts corrosion resistance of 310S steel with Si-added Ni–Al coating

Ni–Al based coating is one of the common high temperature and corrosion resistant protective coatings. In the present paper, the effect of Si content on the formation of Al2O3 layer and the corrosion resistance of Ni–Al coating to chloride molten salt was studied. The research results show that the Ni–Al coatings with varying Si content mainly form NiAl2O4 and Al2O3 oxide layers after pre-oxidation, and form a three-layer structure after molten salt corrosion. The appropriate amount of Si added to the Ni–Al coating can promote the formation of the α-Al2O3 layer during pre-oxidation and thermal corrosion, improving the corrosion resistance of the coating to high temperature chloride molten salt, and hindering the diffusion of Cr elements. Particularly, the Ni–Al coating with Si content of 1.2 at.% has the thickest and densest Al2O3 protective layer, showing the best corrosion resistance. The simulation results shows that compared with the Ni–Al coating without Si, the Cl atoms in the Si-added Ni–Al coating need to overcome greater energy barriers to diffusion during the molten salt corrosion process, which also indicates that the addition of Si can improve the corrosion resistance of the coating.

Atmospheric Chemistry of Chloroprene Initiated by OH Radicals: Combined Ab Initio/DFT Calculations and Kinetics Analysis.

Chloroprene (CP; CH2═C(Cl)-CH═CH2) is a significant toxic airborne pollutant, often originating from anthropogenic activities. However, the environmental fate of CP is incompletely understood. High level CCSD(T)/aug-cc-pVTZ//M06-2X/aug-cc-pVTZ calculations combined with kinetic modeling were employed here to glean new insight into the reaction mechanism, energies, and kinetics of the reaction of CP with OH radical (•OH). We report the energies of four different addition pathways and six different abstraction pathways. The •OH attack on the terminal C1 atom of the =CH2 group (which is directly attached to the =CCl moiety), leading to the formation of HOCH2-•C(Cl)-CH═CH2, was found to be a major path. The barrier height for the formation of the corresponding transition state was found to be -1.9 kcal mol-1 below that of the starting CP + •OH reactants. Rate coefficients were calculated for addition and abstraction pathways involving the CP + •OH reaction under pre-equilibrium approximation conditions, employing a combination of canonical variational transition state theory and small curvature tunneling. The overall rate coefficient for the reaction of CP + •OH at 298 K was found to be 1.4 × 10-10 cm3 molecule-1 s-1. The thermochemistry of the possible channels and atmospheric implications are provided. In addition, the fate of HOCH2-•C(Cl)-CH═CH2 in the presence of 3O2 was investigated. We found the reaction of the CP-derived peroxy radical adduct with HO2 and NO to make contributions to the formation of products such as formaldehyde, HO2 radical, Cl atom, HOCH2C(OOH)(Cl)CH═CH2, HOCH2C(O)Cl, ClC(O)CH═CH2, HOCH2C(O)CH═CH2, and HC(O) radical.

Atmospheric chemistry of (Z)‐CF2HCF=CHCl: Kinetics and products of reaction with Cl atoms and OH radicals

AbstractLong path length FTIR‐smog chamber techniques were used to study the title reactions in 650 Torr of N2, oxygen, or air diluent at 296 ± 3 K. Values of k(Cl + (Z)‐CF2HCF = CHCl)═(6.6 ± 0.7) × 10−11 and k(OH + (Z)‐CF2HCF═CHCl)═(4.1 ± 0.7) × 10−12 cm3 molecule−1 s−1 were measured. The IR spectrum of (Z)‐CF2HCF═CHCl is reported. The atmospheric lifetime of (Z)‐CF2HCF═CHCl is determined by the reaction with OH and is approximately 2.8 days. Reaction of (Z)‐CF2HCF═CHCl with Cl atoms gives HC(O)Cl and CF2HC(O)F as major primary products. Under environmental conditions, the OH radical initiated oxidation gives CF2HC(O)F and HC(O)Cl in yields of (98 ± 8)% and (100 ± 4)%, respectively. Accounting for non‐uniform horizontal and vertical mixing leads to a 100‐year time‐horizon global warming potential value for (Z)‐CF2HCF═CHCl of essentially zero.

Pinonic Acid Derivatives Containing Thiourea Motif: Promising Antifungal Lead Compound Targeting Cellular Barrier of Colletotrichum fructicola.

In order to explore novel antifungal lead compounds from plant essential oil, thirty-two pinonic acid derivatives containing thiourea groups were designed and synthesized using α-pinene as a raw material. One of these pinonic acid derivatives compound 3a exhibited noteworthy in vitro antifungal activity against Colletotrichum fructicola (EC50 = 9.22 mg/L), which was comparable to that of the positive control kresoxim-methyl (EC50 = 9.69 mg/L). Structure-activity relationship (SAR) studies demonstrated that the introduction of thiourea groups, F atoms, and Cl atoms into the structure of pinonic acid derivatives significantly improved their antifungal activity. The in vivo antifungal test revealed that compound 3a could effectively control pear anthracnose. It also proved that compound 3a showed low acute oral toxicity to honeybees (LD50 > 100 μg/bee) and low or no cytotoxicity to LO2 and HEK293 cell lines. The preliminary mechanism of action studies revealed that compound 3a caused mycelium deformity, increased cell membrane permeability, blocked the normal process of phospholipase C on the cell membrane, and reduced mycelium protein content. The results of molecular docking studies demonstrated the stable binding of compound 3a to phospholipase C and chitin synthetase. This study suggested that compound 3a could be used as a promising lead compound for the development of novel antifungal agents targeting the cellular barrier of C. fructicola.

Structural, electronic and optical properties of Halogen (F and Cl) atoms doped Graphdiyne

Abstract This paper reports the results of a density functional theory investigation of structural, electronic, and optical properties of halogen (fluorine and chlorine) atoms doped graphdiyne. Graphdiyne is doped with fluorine and chlorine with three different doping configurations each where one, two and three atoms of fluorine and chlorine were doped into Graphdiyne at benzene ring and acetylene linkages. The most stable doped structure was determined using the results of formation energy. Monolayers for fluorine and chlorine doped graphdiyne uniformly display metallic characteristics except where two atoms were incorporated shows semiconductor characteristics. PDOS shows that the energy band near the Fermi level is mainly contributed by the C 2p orbitals. Doped configurations shows higher peak intensities and good absorption in the UV, visible light region and IR region. These findings offer a fundamental basis for the understanding and manipulation of electrical and optical properties for doped graphdiyne with halogen atoms atoms and it is suitable for promoting the potential application of graphdiyne based electronic and opto-electronic device applications operating mainly in infrared and ultraviolet range.

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.

Differences in the Reaction Mechanisms of Chlorine Atom and Hydroxyl Radical with Organic Compounds: From Thermodynamics to Kinetics.

Hydroxyl radical (HO•) and chlorine atom (Cl•) are common reactive species in aqueous environments. However, the intrinsic difference in their reactions with organic compounds has not been revealed. This study compared the reaction mechanisms of HO• and Cl• with 13 aromatic and 11 aliphatic compounds by quantum chemical calculation and laser flash photolysis. Both HO• and Cl• can spontaneously react with aromatic compounds via radical adduct formation (RAF), hydrogen atom transfer (HAT), and single electron transfer (SET) pathways. The SET reactions of Cl• were more thermodynamically favorable than HO•, but contrary results were obtained for HAT reactions. According to the free energy of activation (ΔGaq‡), the dominant oxidation mechanisms of aromatic compounds were RAF and SET by HO• and SET by Cl•. The important role of SET in the HO• reactions with aromatic compounds was further verified by accurately calculating the solvation free energy of HO•/HO- and experimentally tracking the radical cations, which were generally neglected in previous studies. Meanwhile, the ΔGaq‡ value of each reaction pathway of Cl• was lower than that of HO•, resulting in higher rate constants of Cl• with aromatic compounds than HO•. For saturated aliphatic compounds, HAT was found to be the only mechanism accounting for their transformation by HO• and Cl•. This study proposed general rules for the reaction mechanisms of HO• and Cl• and unraveled their differences in the aspects of thermodynamics and kinetics, providing fundamental information for understanding contaminant transformation in processes involving HO• and Cl•.

Synthetic, Electrochemical, DFT, and Synchrotron X-ray Charge-Density Studies on Oxo-centered Triruthenium Clusters Supported by Electron-Withdrawing Carboxylates.

We herein report the synthesis, characterizations, and synchrotron X-ray charge-density studies of oxo-centered triruthenium(II,III,III) clusters [Ru3O(CHCl2COO)6(py)3] (1) and [Ru3O(CHCl2COO)6(CO)(py)2] (2) (py = pyridine). Dichloroacetate was chosen for its large scattering factor of the Cl atom, and its electron-withdrawing nature results in significant stabilization of the targeted lower-valent Ru3II,III,III state in the cluster framework. Multipole analysis revealed that the difference in electron populations between two crystallographically independent Ru centers is small for 1 (Δ = 0.30 e) but large for 2 (Δ = 1.46 e). Remarkable differences between 1 and 2 are also found in their static deformation density maps; substantial local charge depletion was found around the central μ3O atom for 1, which is less pronounced for 2. According to the topological characterization of Ru-μ3O bonds associated with the bond critical point, bcp, the electron density, ρbcp, is in the range of 0.79-0.89 e Å-3, and the total energy density, Hbcp, is in the range of -0.21 to -0.05 hartree Å-3. These findings represent the first charge-density distribution analysis of mixed-valence multinuclear Ru complexes including comparison between 3d and 4d transition-metal systems.

Atmospheric Degradation Mechanism of Isoamyl Acetate Initiated by OH Radicals and Cl Atoms Revealed by Quantum Chemical Calculations and Kinetic Modeling.

Isoamyl acetate is one of the volatile organic compound class molecules relevant to agricultural and industrial applications. With the growing interest in isoamyl acetate applications in industry, the atmospheric fate of isoamyl acetate must be considered. Reaction mechanisms, potential energy profiles, and rate constants of isoamyl acetate reaction with atmospheric relevant oxidant OH radicals and Cl atoms have been obtained from the quantum chemical calculations and kinetic modeling. The geometry optimizations were conducted using M06-2X/6-311++G(3df,3pd) followed by single point-energy calculations at the DLPNO-CCSD(T) method with an extrapolated complete basis set. The rate constants were calculated by solving the master equation. A hydrogen-abstraction reaction dominates the first step of isoamyl acetate degradation, while the addition-substitution reaction plays a small role in the degradation products. The kinetic study was conducted to evaluate the rate constants within a temperature range of 200-400 K. The total rate constants for the isoamyl acetate degradation reactions initiated by the OH radical and Cl atom were determined to be 6.96 × 10-12 and 1.27 × 10-10 cm3 molecule-1 s-1, respectively, under standard temperature and pressure conditions. The product degradation mechanism, ozone formation potential, and atmospheric impacts were discussed.

Grain boundary defect passivation and iodine migration inhibition for efficient and stable perovskite solar cells

To inhibit the I−migration and passivate the uncoordinated Pb2+ on perovskite grain boundary (GB), 3-methyl-(1,1′-biphenyl)-4,4′-diformaldehyde (BPDA-Me) and 3-chlorine-(1,1′-biphenyl)-4,4′-diformaldehyde (BPDA-Cl) were synthesized and incorporated into perovskite films, respectively. The C = O groups in both additives can strongly interact with the uncoordinated Pb2+, allowing them to be anchored in perovskite GB. At the same time, the benzene ring skeleton in these two molecular structures can interact with the migrating I− in GB. The Cl atom in the BPDA-Cl molecule delocalize electrons into the C = O group due to the conjugation effect of the benzene ring, so that the C = O group can provide stronger electronegativity, thus enhancing the interaction with the uncoordinated Pb2+. Meanwhile, Cl atom can coordinate with Pb2+ to synergically passivate the I vacancy defect on GB and enhance the lattice strength of PbI6. This cooperative passivation further effectively inhibited the I−migration occurring at the perovskite GB. The functional group electron density regulation and cooperative passivation of Cl and C = O in BPDA-Cl make the passivation effect better than BPDA-Me. Consequently, the BPDA-Cl based perovskite solar cell achieved the highest power conversion efficiency of 24.96 % and stability with 92.1 % of the initial performance retained after 500 h of operation under continuous lighting and maximum power point tracking conditions.

Ultralow Lattice Thermal Conductivity and Large Glass-Like Contribution in Cs3Bi2I6Cl3: Rattling Atoms and p-Band Electrons Driven Dynamic Rotation.

Understanding the origin of ultralow lattice thermal conductivity κL of halide perovskites is of great significance in the energy conversion field. The soft phonon modes and the large anharmonicity corresponding to the dynamic rotation of halogen atoms play an important role in limiting the thermal transport of halide perovskites. The dynamic rotation has long been thought to originate from the electrostatic repulsion of lone pairs around halogen atoms. Here, by studying the layered perovskite Cs3Bi2I6Cl3, it is found that the interaction between the lone pairs contributed by the s bands of halogen atoms is short-range, and the dynamic rotation is really driven by the occupied p-band electrons. It dominates Cs3Bi2I6Cl3 with ultralow κL, < 0.2 W mK-1 at 300 K. Moreover, soft optical phonons are presented ≈1 and 2.2 THz that constitute relatively flat and dense bands due to the rattling Cs and Cl atoms, contributing a large glass-like component to the κL. The results have important implications for understanding the origin of the ultralow κL in halide perovskites and for designing novel perovskites to serve the energy conversionfield.

Development of a ReaxFF Reactive Force Field for Pt/Cl Systems with Application to Platinum Metal Etching with Chlorine and Hydrogen Chloride Gases.

In this study, we present the development of a ReaxFF Pt/Cl/H reactive force field designed to elucidate the etching process by Cl for Pt surfaces. The ReaxFF force field parameters were optimized based on a quantum mechanical training set, which included adsorption energies of Cl and dissociation of HCl on Pt(100) and Pt(111) surfaces, energy/volume relations of PtCl2 crystals, and Cl diffusion on Pt(100) and Pt(111) surfaces. The predictive capability of the force field was further established through molecular dynamics simulations, which investigated the interactions of Cl2 and HCl molecules with the (100) and (111) surfaces of c-Pt crystalline solid slabs. A comparative analysis revealed that the Pt (100) surface exhibited higher susceptibility to chlorination and etching, leading to a more dominant removal of surface Pt atoms, whereas the Pt (111) surface showed greater resistance to these processes. This resistance impeded the access of Cl atoms to the Pt surface, resulting in a slower formation of PtxCly molecules. The etching ratios between HCl and Cl2 were compared with experimental results, yielding satisfactory agreement. This indicates that the developed ReaxFF protocol serves as a valuable tool for studying atomistic-scale details of the etching process in platinum metal systems.

Adjusting the Number of Functional Groups in Vicinal Bis(trichlorosilylated) Benzenes.

Organo(chloro)silanes are essential chemicals, but the synthesis of compounds of the formula RnSiCl4‒n with defined values of n is usually laborious. Herein, we first disclose that a [4+2]-cycloaddition between readily available Cl3SiC≡CSiCl3 and selected dienes provides facile access to vicinal bis(trichlorosilylated) benzenes and bicyclo[2.2.2]octa-2,5-dienes. Second, we show how the number of six Si‒Cl bonds in 1,2-(Cl3Si)2C6H2Me2 (1) can be selectively reduced to four or two by reaction with pinacol (H2pin) or catechol (H2cat), which act as Si···Si'-bridging and/or Si-chelating ligands. Third, we demonstrate that the thermolysis of compound 6, which contains a benzannulated eight-membered C2(SiCl2)2(μ-pin) ring with Si···Si'-bridging pin moiety, furnishes 13 with a benzannulated five-membered C2(SiCl2)2O ring via the release of pinacolone. Such cyclic disiloxanes are valuable building blocks for specialty silicones; an alternative assembly of the Si‒O‒Si unit by controlled hydrolysis of 1 is not feasible if the four valuable Si‒Cl functionalities are to be retained for further derivatization. Substitution of one Cl atom per Si site of 13 gives the rac-1,3-disila-2-oxaindane rac-15 with high selectivity.

The Influence of Flavonoids with -Br, -Cl Atoms and -NO2, -CH3 Groups on the Growth Kinetics and the Number of Pathogenic and Probiotic Microorganisms.

The pursuit of novel or modified substances based on a natural origin, like flavonoids, is essential in addressing the increasing number of diseases and bacterial resistance to antibiotics, as well as in maintaining intestinal balance and enhancing overall gut health. The primary goal of this research was to evaluate the impact of specific flavonoid compounds-chalcones, flavanones, and flavones-substituted with -Br, -Cl, -CH3, and -NO2 on both pathogenic and probiotic microorganisms. Additionally, this study aimed to understand these compounds' influence on standardized normal and pathologically altered intestinal microbiomes. 8-Bromo-6-chloroflavone 4'-O-β-D-(4″-O-methyl)-glucopyranoside and 8-bromo-6-chloroflavanone showed the most promising results as bactericidal agents. They significantly limited or inhibited the growth of pathogenic bacteria without adversely affecting the probiotic's growth. Digestion in vitro studies indicated that 6-methyl-8-nitroflavone and 8-bromo-6-chloroflavone positively modulated the gut microbiome by increasing beneficial bacteria and reducing potentially pathogenic microbes. This effect was most notable in microbiomes characteristic of older individuals and those recovering from chemotherapy or antibiotic treatments. This study underscores the therapeutic potential of flavonoid compounds, particularly those with specific halogen and nitro substitutions, in enhancing gut health.

Adsorption behavior of Cl2 on TiC0.89O0.11(001) surface based on the first principle calculation

Based on the first-principles ab initio calculation method of density functional theory (DFT), the adsorption models of Cl2 molecules on both the TiC0.89O0.11(001) intact surface and the carbon vacancy surface were established, followed by calculations and analysis of the adsorption structures, adsorption energy, differential charge density, and density of states (DOS). The results demonstrate that the adsorption process of Cl2 molecules on the TiC0.89O0.11(001) surface involves chemical adsorption, with a higher likelihood of dissociation into Cl atoms during adsorption. These dissociated Cl atoms can potentially interact with surface Ti and/or C atoms to form Ti-Cl bonds, C-Cl bonds, Ti-Cl-C bonds, and Ti-Cl-Ti bonds. Simultaneously, the stability of the adsorbed structure is influenced by both the bonding conditions between Cl atoms and surface atoms and the position of Cl atom adsorption (e.g., whether it is located above the vacancy C). Following adsorption, there is a weakening in the bonding strength of Ti-C or Ti-O bonds on the TiC0.89O0.11(001) surface. During the adsorption process, Cl atoms can either act as electron donors or acceptors. When the Ti-Cl bond structure is formed, Cl atoms function as electron acceptors; however, when the C-Cl bond structure is established, Cl atoms predominantly act as electron donors. Surface Ti atoms act as electron donors while surface C and O atoms function as electron acceptors. Additionally, the presence of surface carbon vacancy enhances the interaction between Cl and Ti atoms, weakens the interaction between Cl and C atoms, and attenuates the interaction between C, O, and Ti atoms in the structure. And it can augment the electron acquisition by Cl2 molecules upon adsorption, reduce the adsorption energy, and promote greater stability in the adsorption structure. All the effects contribute to facilitating TiCl4 formation.