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Olive oil phenols are recognized as molecules with numerous positive health effects, many of which rely on their antioxidative activity, i.e., the ability to transfer hydrogen to radicals. Proton-coupled electron transfer reactions and hydrogen tunneling are ubiquitous in biological systems. Reactions of olive oil phenols, hydroxytyrosol, tyrosol, oleuropein, oleacein, oleocanthal, homovanillyl alcohol, vanillin, and a few phenolic acids with a DPPH• (2,2-diphenyl-1-picrylhydrazyl) radical in a 1,4-dioxane:water = 95:5 or 99:1 v/v solvent mixture were studied through an experimental kinetic analysis and computational chemistry calculations. The highest rate constants corresponding to the highest antioxidative activity are obtained for the ortho-diphenols hydroxytyrosol, oleuropein, and oleacein. The experimentally determined kinetic isotope effects (KIEs) for hydroxytyrosol, homovanillyl alcohol, and caffeic acid reactions are 16.0, 15.4, and 16.7, respectively. Based on these KIEs, thermodynamic activation parameters, and an intrinsic bond orbital (IBO) analysis along the IRC path calculations, we propose a proton-coupled electron transfer mechanism. The average local ionization energy and electron donor Fukui function obtained for the phenolic compounds show that the most reactive electron-donating sites are associated with π electrons above and below the aromatic ring, in support of the IBO analysis and proposed PCET reaction mechanism. Large KIEs and isotopic values of Arrhenius pre-exponential factor AH/AD determined for the hydroxytyrosol, homovanillyl alcohol, and caffeic acid reactions of 0.6, 1.3, and 0.3, respectively, reveal the involvement of hydrogen tunneling in the process.

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A MOF-on-MOF composite derivative material named ZIF-67@Ce-MOF-600 was designed and synthesized. The preparation of ZIF-67@Ce-MOF-600 was optimized from the aspects of the ratio of metal and ligand, heat-treatment temperature. It was demonstrated by XRD, FT-IR, SEM-EDS and TEM. The optimum conditions for the activation of PMS by ZIF-67@Ce-MOF-600 for the degradation of tetracycline (TC) were investigated by adjusting the catalyst dosage, TC, pH, peoxymonosulfate (PMS) concentration, and different kinds of water, co-existing anions and pollution. Under optimal conditions (20 mg catalysts and 50 mg PMS added) in 100 mL of tetracyclines (TC) solvent (20 mg TC/L), the removal rate could reach up to 99.2% and after five cycles was 70.5%. The EPR results indicated the presence of free radicals and non-free radical, among which free radicals intended to play a major role in the degradation process. Its possible degradation pathways and attack sites were analyzed by liquid-phase mass spectrometry and DFT analysis.

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The reactivity of 22 unsaturated molecules undergoing attack by a methyl radical (⋅CH3) have been elucidated using the condensed radical general-purpose reactivity indicator (condensed radical GPRI) appropriate for relatively nucleophilic or electrophilic molecules. Using the appropriate radical GPRI equation for electrophilic attack or nucleophilic radical attack, seven different population schemes were used to assign the most reactive atoms in each of the 22 molecules. The results show that the condensed radical GPRI is sensitive to the population scheme chosen, but less sensitive than the radical Fukui function. Therefore, the reliability of these methods depends on the population scheme. Our investigation indicates that the condensed radical GPRI is most accurate in predicting the dominant products of the methyl radical addition reactions on a variety of unsaturated molecules when the Hirshfeld, Merz-Singh-Kollman, or Voronoi deformation density population schemes are used. Furthermore, for all populations schemes in the majority of instances where the radical Fukui function failed the radical GPRI was able to identify the most reactive atom under certain reactivity conditions.

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6-Bromobenzimidazole (6BBZ) has been calculated in this study utilizing the 6-311++G(d,p) basis set and the Becke-3-Lee-Yang-Parr density functional approaches. The basic frequencies and geometric optimization are known. FTIR, FT-Raman, and UV-Vis spectra of the substance are compared between its computed and observed values. The energy gap between highest occupied molecular orbital-lowest unoccupied molecular orbital and molecule electrostatic potentials has been represented by charge density distributions that may be associated with the biological response. Time-dependent density functional theory calculations in the gas phase and dimethyl sulfoxide were carried out to ascertain the electronic properties and energy gap values using the same basis set. Molecular orbital contributions are investigated using the overlap population, partial, and total densities of states. Natural bond analysis was found to have strong electron delocalization by means of π(C4-C9) → π*(C5-C6), LP (N1) → π*(C7-C8), and LP(Br12) → π*(C5-C6) interactions. The Fukui function and Mulliken analysis have been explored on the atomic charges of the molecule. The nuclear magnetic resonance chemical shifts for 1 H and 13 C have been computed using the gauge-independent atomic orbital technique. With the highest binding affinity (-6.2 kcal mol-1 ) against estrogen sulfotransferase receptor (PDB ID: 1AQU) and low IC50 value of 17.23 µg/mL, 6BBZ demonstrated potent action against the MCF-7 breast cancer cell line. Studies on the antibacterial activity and ADMET prediction of the molecule have also been carried out.

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A magnetic composite of CoFe2O4 and carbon nanotube (CNT) was prepared using the solvothermal approach and then employed for the activation of peroxydisulfate (PDS) to degrade reactive black 5 (RB5) and other organic pollutants. Characterization results of the composite catalyst revealed the successful loading of spherical CoFe2O4 particles on CNTs, possessing abundant porosity as well as magnetic separation capability. Under the degradation conditions of 0.2 g/L CoFe2O4-CNT dosage and 4 mM PDS dosage, the removal efficiencies of 10 mg/L RB5 and other pollutants were in the range of 94.5 to ~ 100%. The effects of pH, co-existing ions/humic acid, and water matrices as well as the reusability of the catalyst were also investigated in detail. Furthermore, the degradation mechanism and pathway were proposed based on quenching experiments, LC-MS analysis, and density functional theory (DFT) calculations, and the toxicity of the degradation products was evaluated in the quantitative structure-activity relationship approach.

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The present work describes the structural and spectral properties of N-(2-benzoylamino) phenyl benzamide (NBPB). The geometrical parameters of NBPB molecule such as bond lengths, bond angles and dihedral angles are calculated and compared with experimental values. The assigned vibrational wave numbers are in good agreement with the experimental FTIR and FT Raman spectra. The vibrational frequency of C=O stretching was downshifted to a lower wave number (red shift) due to mesomeric effect. The UV-Vis spectrum of the title compound was simulated and validated experimentally. The energy gap and charge transfer interaction of the title molecule were studied using frontier molecular orbital analysis. The electrophilic and nucleophilic reactivity sites of NBPB were investigated through the analysis of the molecular electrostatic potential surface and the Fukui function. An assessment of the intramolecular stabilization interactions of the molecule was performed using natural bond orbital analysis. The drug-likeness parameter was calculated. To investigate the inhibitory potential of the molecule, molecular docking analysis was conducted against SARS-CoV-2 proteins, revealing its capability to serve as a novel inhibitor against SARS-CoV-2. The high binding affinity of NBPB molecule was due to the presence of hydrogen bonds along with different hydrophobic interactions between the drug and the SARS-CoV-2 protein receptor. Hence, the title molecule is identified to be a potential candidate for SARS-CoV-2.

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The degradation of pollutants by a non-radical pathway involving singlet oxygen (1O2) is highly relevant in advanced oxidation processes. Photosensitizers, modified photocatalysts, and activated persulfates can generate highly selective 1O2 in the medium. The selective reaction of 1O2 with organic pollutants results in the evolution of different intermediate products. While these products can be identified using mass spectrometry (MS) techniques, predicting a proper degradation mechanism in a 1O2-based process is still challenging. Earlier studies utilized MS techniques in the identification of intermediate products and the mechanism was proposed with the support of theoretical calculations. Although some reviews have been reported on the generation of 1O2 and its environmental applications, a proper review of the degradation mechanism by 1O2 is not yet available. Hence, we reviewed the possible degradation pathways of organic contaminants in 1O2-mediated oxidation with the support of density functional theory (DFT). The Fukui function (FF, f-, f+, and f0), HOMO-LUMO energies, and Gibbs free energies obtained using DFT were used to identify the active site in the molecule and the degradation mechanism, respectively. Electrophilic addition, outer sphere type single electron transfer (SET), and addition to the hetero atoms are the key mechanisms involved in the degradation of organic contaminants by 1O2. Since environmental matrices contain several contaminants, it is difficult to experiment with all contaminants to identify their intermediate products. Therefore, the DFT studies are useful for predicting the intermediate compounds during the oxidative removal of the contaminants, especially for complex composition wastewater.

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The design and production of materials with excellent mechanical properties and biodegradability face significant challenges. Poly (butylene terephthalate-co-caprolactone) copolyesters (PBTCL) is obtained by modifying the engineering plastic polybutylene terephthalate (PBT) with a simple one-pot process using readily biodegradable ε-caprolactone (ε-CL). The material has mechanical properties comparable to those of commercial biodegradable copolyester PBAT. Besides, this copolyester exhibited remarkable degradability in natural environments such as soil and ocean, for example, PBTCL1.91 lost >40 % of its weight after 6 months of immersion in the Bohai Sea. The effect and diversity of specific microorganisms acting on degradation in the ocean were analyzed by 16 s rDNA gene sequencing. Theoretical calculations such as Fukui function and DFT, and experimental studies on water-soluble intermediates and residual matrixes produced after degradation, confirmed that the insertion CL units not only act as active sites themselves susceptible to hydrolysis reactions, but also promote the reactivity of ester bonds between aromatic segments. This work provides insight for the development of novel materials with high performance and environmental degradability.

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Density functional theory (DFT) calculation was used to analyse the structural and vibrational properties of Methyl 1-Methyl-4-nitro-pyrrole-2-carboxylate (MMNPC) using the cc-pVTZ basis set. The potential energy surface scan and the most stable molecular structure were optimized using Gaussian 09 program. A potential energy distribution calculation was used to calculate and assign vibrational frequencies using the VEDA 4.0 program package. The Frontier Molecular Orbitals (FMOs) were analysed to determine their related molecular properties. Ab initio density functional theory (B3LYP/cc-pVTZ) method with basis set was used to calculate 13C NMR chemical shift values of MMNPC in the ground state. Fukui function and molecular electrostatic potential (MEP) analysis confirmed the bioactivity of the MMNPC molecule. The charge delocalization and stability of the title compound were studied using natural bond orbital analysis. All experimental spectral values from FT-IR, FT-Raman, UV-VIS, and 13C NMR are in good agreement with the value calculated by the DFT. Molecular docking analysis was carried out to find the MMNPC compound that can be used as a potential drug development candidate for ovarian cancer.

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Introducción: El eucalipto fue utilizado el 2020 para tratar síntomas del coronavirus, en un intento de comprender el comportamiento reactivo del componente principal el eucaliptol, y con la finalidad de disponer de información preliminar para estudios posteriores, es que se escogió a esta molécula en el presente estudio. Se realizó un estudio químico teórico computacional, se calcularon propiedades moleculares, valores de longitudes de enlace y ángulos, así como propiedades químicas y descriptores químicos de interés en estudios QSAR, de energías y de reactividad. Objetivo: Determinar las propiedades moleculares, y descriptores de reactividad del eucaliptol con el fin de comprender el comportamiento reactivo mediante la Teoría Funcional de la Densidad (DFT). Método: Este estudio computacional utilizo los métodos Hartree Fock y la Teoría Funcional de densidad DFT, las propiedades químicas y descriptores moleculares para el eucaliptol, simulado en condiciones de vacío y en medio etanólico, fueron comparadas con los datos de referencia del Banco de Datos Europeo. Los descriptores ADME se calcularon con la estructura optimizada, usando los servidores en línea SwissADME y ADMETlab. Resultados: En cuanto se refiere a las longitudes de enlace intramolecular se encontró que no hay diferencia estadística significativa entre las longitudes de enlace en los cuatro tratamientos cuánticos. En los orbitales frontera, un band gap de 8,1 eV entre los orbitales HOMO LUMO muestra que la molécula es muy estable, los orbitales HOMO-1 y LUMO+1 de 9,8eV indica que se necesitaría mucha energía para que ocurra una transición electrónica. Conclusión: La teoría DFT B3LYP/6-31G fue aplicada sobre la estructura del eucaliptol, se investigaron algunas propiedades geométricas, electrónicas, de reactividad química y descriptores ADME intentando comprender el comportamiento reactivo de esta molécula, la energía de los orbitales HOMO-LUMO mostraron que la molécula tiene estabilidad energética, y los descriptores ADME sugieren una buena absorción a través de las membranas, finalmente el eucaliptol no es mutagénico desde el punto de vista de la química teórica.

Introduction: Eucalyptol was used in 2020 to treat coronavirus symptoms, in an attempt to understand the reactive behavior of the eucalyptol, a main molecule, and in order to have preliminary information for subsequent studies, this molecule was chosen in this study. A computational theoretical chemical study was carried out, molecular properties, values ​​of bond lengths and angles, as well as chemical properties and chemical descriptors of interest in QSAR, energy and reactivity studies were calculated. Objective: To determine the molecular properties and reactivity descriptors of eucalyptol in order to understand the reactive behavior through the Density Functional Theory (DFT). Method: This computational study used the Hartree Fock methods and the DFT Density Functional Theory, the chemical properties and molecular descriptors for eucalyptol, simulated under vacuum conditions and in ethanolic medium, were compared with the reference data from the Data Bank. European. The ADME descriptors were calculated with the optimized structure, using the online servers SwissADME and ADMETlab. Results: Regarding the intramolecular bond lengths, it was found that there is no statistically significant difference between the bond lengths in the four quantum treatments. In the frontier orbitals, a band gap of 8.1 eV between the HOMO LUMO orbitals shows that the molecule is very stable, the HOMO-1 and LUMO+1 orbitals of 9.8eV indicate that a lot of energy would be needed for a transition to occur. electronics. Conclusion: The DFT B3LYP/6-31G theory was applied to the structure of eucalyptol, some geometric, electronic, chemical reactivity properties and ADME descriptors were investigated trying to understand the reactive behavior of this molecule, the energy of the HOMO-LUMO orbitals showed that the molecule has energetic stability, and the ADME descriptors suggest a good absorption through the membranes, finally eucalyptol is not mutagenic from the point of view of theoretical chemistry.

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The cobalt complex (I) with cyclopentadienyl and 2-aminothiophenolate ligands was investigated as a homogeneous catalyst for electrochemical CO2 reduction. By comparing its behavior with an analogous complex with the phenylenediamine (II), the effect of sulfur atom as a substituent has been evaluated. As a result, a positive shift of the reduction potential and the reversibility of the corresponding redox process have been observed, also suggesting a higher stability of the compound with sulfur. Under anhydrous conditions, complex I showed a higher current enhancement in the presence of CO2 (9.41) in comparison with II (4.12). Moreover, the presence of only one -NH group in I explained the difference in the observed increases on the catalytic activity toward CO2 due to the presence of water, with current enhancements of 22.73 and 24.40 for I and II, respectively. DFT calculations confirmed the effect of sulfur on the lowering of the energy of the frontier orbitals of I, highlighted by electrochemical measurements. Furthermore, the condensed Fukui function f - values agreed very well with the current enhancement observed in the absence of water.

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Biochar-supported zero-valent iron nanocomposites have received much attention due to their application potential in environmental pollution remediation. However, in many occasions, zero-valent iron loading improves the electron transfer efficiency and catalytic oxidation capacity of biochar while blocking the original pore structure of biochar, limiting its application potential. In this study, a zero-valent iron composites with large SSA (865.86 m2/g) was prepared in one step using pre-pyrolysis of biochar powder and K2FeO4 grinding for co-pyrolysis. The processes of ZVI generation and SSA expansion during the pyrolysis were investigated. The factors affecting the removal process of Cd and OTC in water by the composites were investigated. The mechanisms of Cd fixation and OTC degradation by the composites were explored by experiments, characterization, and DFT calculations. The OTC degradation pathway was proposed by theoretical predication and LC-MS spectrometry. The results indicate that ion exchange, complexation with oxygen-containing functional groups, electrostatic attraction, and interaction with π-electrons are the main mechanisms of Cd immobilization. The degradation pathways of OTC mainly include dehydroxylation, deamination and dealkylation.

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Polycyclic aromatic hydrocarbons (PAHs) are widely present in the environment as toxic pollutants. In this study, quantum chemistry methods are used to study reactions of PAHs in both particle and gas phases. Seven theoretical methods are exploited to predict the reactive sites of 15 PAHs in the particle phase. Among these methods, the performance of the condensed Fukui function (CFF) is optimum. The gas-phase reactions of eight PAHs are also investigated. Except for fluorene, CFF predicts correctly the gas-phase mono-nitro products for seven systems. The products of fluorene predicted by CFF are 1-nitrofluorene and 3-nitrofluorene, which is however inconsistent with the experimental results. Transition state theory is then used to investigate the reaction mechanism of fluorene. Calculated rate constants for 3-nitrofluorene and 2-nitrofluorene formation are much bigger than that for 1-nitrofluorene formation, which is in agreement with the experimental results.

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We are investigated substitution effects of titanium heteroatoms on band gap, charge and local reactivity of C20-nTin heterofullerenes (n = 1-5), at different levels and basis sets. The C18Ti2-2 nanocage is considered as the most kinetically stable species with the widest band gap of 2.86 eV, in which two carbon atoms are substituted by two Ti atoms in equatorial position, individually. The charges on carbon atoms of C20 are roughly zero, while high positive charge (1.256) on the surface of C19Ti1 prompts this heteofullerene for hydrogen storage. The positive atomic charge on Ti atoms and negative atomic charge on their adjacent C atoms implies that these sites can be influenced more readily by nucleophilic and electrophilic regents, respectively. We examined the usefulness of local reactivity descriptors to predict the reactivity of Ti-C atomic sites on the external surface of the heterofullerenes. The properties determined include Fukui function (F.F.); f (k) and local softness s (k) on the surfaces of the investigated hollow cages. Geometry optimization results reveal that titanium atoms can be comfortably incorporated into the CC network of fullerene. It is most likely associated with the triple-coordination characteristic of titanium atoms, which can well match with the sp2-hybridized carbon bonding structure. According to the values of f (k) and s (k) for the C15Ti5 heterofullerene; the carbon atoms in the cap regions exhibit a different reactivity pattern than those in the equatorial portion of the heterofullerene. The titanium impurity can significantly improve the fullerene's surface reactivity and it allows controlling their surface properties. The band gap of C20-nTin …..(H2)n structures is decreased with increasing n. Hence, C15Ti5 is found as the best hydrogen adsorbent.

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The >C=P- or -N=P- functionality in 1,3-azaphospholo[1,5-a]pyridine, named as 2-phosphaindolizine and its 1- and 3-aza derivatives act as dienophiles and undergo Diels-Alder reactions with 1,3-dienes. However, the dienophilic reactivity is affected by the nature of the substituent groups on the two sides of the σ2,λ3-P atom and also by the presence of more nitrogen atom(s) in the five-membered ring. The conceptual density functional theory (DFT) calculations have been used in recent years to predict the reactivity of organic molecules in reactions. We calculated global hardness (η), global softness (S), electronic chemical potential (µ), electrophilicity (ω), and nucleophilicity (N) indices of four classes of 2-phosphaindolizines, on the basis of which their observed relative dienophilic reactivities could be rationalized. Besides, the Fukui functions of the carbon/nitrogen and phosphorus atoms of the >C=P- and -N=P- functionalities were also computed which revealed their hard electrophilic character and accorded well with the dienophilic reactivities observed experimentally. Furthermore, energies and symmetries of the lowest unoccupied molecular orbitals (LUMO) of 2-phosphaindolizines were found to be in conformity with their dienophilic reactivities.

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Photocatalytic technology has been considered as a promising method to alleviate environmental pollution owing to the dual characteristics of redox. The novel V-based H5PMo10V2O40 (HPA-2) photocatalyst with Z-scheme heterostructure was constructed. The energy level of HPA-2 matches well with CdS and g-C3N4 (CN) according to Mott-Schottky and UV-Vis diffused reflectance tests, which allows the efficient separation of photogenerated electrons. The optimized CdS/HPA-2/CN showed superior ability in Rhodamine B (RhB) degradation and reduction of Cr (Ⅵ) under visible light irradiation. The maximum rate constant reached 0.092 min-1 for RhB degradation at 60 min and 0.260 min-1 for Cr (Ⅵ) reduction at 20 min, respectively. The photocatalytic mechanism was analyzed by adding scavengers. The effect of active species for RhB degradation was determined as h+ > ·O2- > ·OH, while ·O2- and e- were essential for the reduction of Cr (Ⅵ). Besides, cyclic tests exhibit excellent repeatability and stable structure of CdS/HPA-2/CN after four cycles. Meanwhile, the detailed degradation process of RhB involving de-ethylation, hydroxylation, substitution and decarboxylation was determined according to LC-MS and evaluated by Fukui function calculation. Furthermore, total organic carbon content decreased to 6.2% of the initial value. In this work, as an electron mediator, HPA-2 provides the inspiration for construction of Z-scheme heterojunction, and CdS/HPA-2/CN exhibits enormous potential in the environmental remediation by photocatalysis.

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The process of protonation of [2,6-B10H8O2CCH3]- was investigated both theoretically and experimentally. The most suitable conditions for protonation of the derivative [2,6-B10H8O2CCH3]- were found. The process of protonation was carried out in the presence of an excess of trifluoromethanesulfonic acid CF3SO3H at room temperature in dichloromethane solution. The structure of the resulting complex [2,6-B10H8O2CCH3*Hfac]0 was established using NMR data and the results of DFT calculations. An additional proton atom Hfac was found to be localized on one of the facets that was opposite the boron atom in a substituted position, and which bonded mainly with one apical boron atom. The main descriptors of the B-Hfac bond were established theoretically using QTAIM and NBO approaches. In addition, the mechanism of [2,6-B10H8O2CCH3]- protonation was investigated.

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The Janus-faced ligand behavior of diiodine (I2) was evidenced after applying the dual descriptor (DD or second-order Fukui function), thus providing additional support to the work performed by Rogachev and Hoffmann in 2013. Along with its capacity to reveal sites susceptible to undergo attacks simultaneously of nucleophilic and electrophilic types, another advantage of DD lies in being an orbital-free descriptor. That means it is based only upon total electron densities when written in its most accurate operational formula. This quality is not exclusive of DD because when Fukui functions are written in terms of electron densities instead of densities of frontier molecular orbitals, they become orbital-free descriptors too. Furthermore, the present work is an application of the generalized operational formula of the dual descriptor published in 2016 that takes into account any possible degeneracy in frontier molecular orbitals. As a proof about capabilities of DD, the possible sites for a favorable interaction between I2 with two organometallic compounds [Rh2(O2CCF3)4] and [(C8H11N2)Pt (CH3)] were correctly revealed by overlapping the biggest lobe for receiving nucleophilic attacks of one molecule with the biggest lobe for receiving electrophilic attacks of the other molecule, so allowing to predict the same coordination modes as experimentally known: linear "end-on" for the [(C8H11N2)Pt (CH3)]…I2, and bent "end-on" for the [Rh2(O2CCF3)4]…I2 interactions.

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Catalytic oxidation plays important roles in energy conversion and environment protection. Boron-doped crystalline carbocatalyst has been demonstrated effective; however, the application potential of boron-doped amorphous carbocatalyst remains to be explored. For amorphous carbon material, finite-sized carbon clusters are the basic structural units, which exhibit unique activity due to edge and size effect. Herein, using sulfur dioxide (SO2) and carbon monoxide (CO) oxidation as probe thermal-catalysis reactions, we found the distribution and reactivity of active sites in boron-doped carbon clusters are simultaneously determined by dopants and edges. According to comparisons of oxygen (O2) chemisorption energy at different sites of symmetric and non-symmetric carbon cluster, the most active site is found to be the edge carbon atom with high electron donation ability, which can be accurately identified by electrophilic Fukui function. More importantly, the reactivity of boron-doped cluster is simultaneously influenced by doping configuration and the type of edge, based on which -O-B-O- configuration embedded into K-region edge (isolated carbon-carbon double bonds that do not belong to Clar sextet) is predicted to exhibit the highest reactivity among various boron doping configurations. This work clarifies unique activity origin of heteroatom-doped amorphous carbon materials, providing new insights into designing high-performance carbocatalysts.

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In this study, truxene, along with its nitrogen- and sulphur-substituted counterparts were investigated for their properties. The important characteristic properties of a potential conducting material such as HOMO-LUMO gap, electron affinity, ionization potential, and density of states were calculated and compared for analysis. Furthermore, Fukui function and dual descriptor analyses were also carried out, to identify the reactive sites in each of the molecules, as well as understand the effect of substituted heteroatoms. It was seen that the di-substituted candidates were convincingly better fitting for optoelectronic applications.