Theoretical Calculations Research Articles

Polynuclear Cobalt Cluster-Based Coordination Polymers for Efficient Nitrate-to-Ammonia Electroreduction.

The electrocatalytic nitrate reduction reaction (NITRR) holds great promise for purifying wastewater and producing valuable ammonia (NH3). However, the lack of efficient electrocatalysts has impeded the achievement of highly selective NH3 synthesis from the NITRR. In this study, we report the design and synthesis of two polynuclear Co-cluster-based coordination polymers, {[Co2(TCPPDA)(H2O)5]·(H2O)9(DMF)} and {Co1.5(TCPPDA)[(CH3)2NH2]·(H2O)6(DMF)2} (namely, NJUZ-2 and NJUZ-3), which possess distinct coordination motifs with well-defined porosity, high-density catalytic sites, accessible mass transfer channels, and nanoconfined chemical environments. Benefitting from their intriguing multicore metal-organic coordination framework structures, NJUZ-2 and NJUZ-3 exhibit remarkable catalytic activities for the NITRR. At a potential of -0.8 V (vs. RHE) in an H-type cell, they achieve an optimal Faradaic efficiency of approximately 98.5% and high long-term durability for selective NH3 production. Furthermore, the electrocatalytic performance is well maintained even under strongly acidic conditions. When operated under an industrially relevant current density of 469.9 mA cm-2 in a flow cell, a high NH3 yield rate of up to 3370.6 mmol h-1 g-1cat. was observed at -0.5 V (vs. RHE), which is 20.1-fold higher than that obtained in H-type cells under the same conditions. Extensive experimental analyses, in combination with theoretical computations, reveal that the great enhancement of the NITRR activity is attributed to the preferential adsorption of NO3- and the reduction in energy input required for the hydrogenation of *NO3 and *NO2 intermediates.

Unraveling the multilayer solid-electrolyte interphase in lithium batteries through depth-sensitive plasmon-enhanced Raman spectroscopy: A theoretical and experimental study

The solid-electrolyte interphase (SEI) plays a crucial role in determining the lithium deposition/dissolution behaviors, thus influencing the reversible operation of Li metal batteries renowned for their ultrahigh specific capacity. Recently, we developed a depth-sensitive plasmon-enhanced Raman spectroscopy (DS-PERS) method enabling the in situ and nondestructive characterization of the nanostructure and chemistry of SEI through synergistic plasmonic structures. However, a lack of comprehensive elucidation of the enhancement mechanisms has impeded a detailed understanding of the depth-resolved signal contributions. In this study, we integrate theoretical computations with experimental methodologies to systematically unravel the working principles of the synergistic plasmonic structures, demonstrating that hot spots can effectively detect Raman signals at key locations across various stages of SEI layer evolution. Following Li deposition, the hot spots transfer from the Cu interfaces to the Li interfaces. With the thickening of the deposited Li, the localized surface plasmon resonance of Cu is gradually shielded, leading to the disappearance of hot spots originated from Li-Li coupling. Subsequently, we propose the utilization of Cu@Li-multilayer shell-isolated nanoparticles to compensate and introduce new hot spots, thereby enhancing the depth sensitivity. Our work provides theoretical insights essential for achieving precise depth-resolved PERS characterization.

New Eco-Friendly Surfactant Corrosion Inhibitors Derived from Polyethylene Glycol: Surface Activity, Gravimetric, Electrochemical, Theoretical Quantum Computation, and Simulation Analysis

New Eco-Friendly Surfactant Corrosion Inhibitors Derived from Polyethylene Glycol: Surface Activity, Gravimetric, Electrochemical, Theoretical Quantum Computation, and Simulation Analysis

Theoretical and experimental investigations on structural, electronic and biological properties of novel carbazate containing furaldehyde based imines

A convenient and facile synthesis of tert-butyl (E)-2-(furan-2-ylmethylene) hydrazine-1-carboxylate (a) and ethyl (E)-2-(furan-2-ylmethylene) hydrazine-1-carboxylate (b) were accomplished by refluxing t-butyl/ethyl carbazate with a furaldehyde in solvent ethanol. The interactions between and within two synthesised imine compounds were characterised and identified by the utilisation of spectroscopic techniques in conjunction with X-ray crystallography and theoretical computations. Compound a crystallises in orthorhombic crystal system with Pbca space group, while as compound b crystalizes in monoclinic crystal systems with space groups Cc. The presence of CH…π stacking and π…π stacking interactions are distinguishing characteristic of crystal packing in both target compounds. Their solid-state behaviour was also studied using Hirshfeld surfaces. Crystal packing motifs were investigated with the aid of Hirshfeld surface fingerprint plots. Furthermore, investigations related to calculations of the molecular electrostatic potential and frontier molecular orbital (highest occupied-lowest unoccupied) were carried out for the optimised structure. Finally, Hormone-sensitive lipase (HSL) (PDB-ID 6KEU) protein was used to conduct molecular docking investigations of compound a and b.

Synergistic Li6PS5Cl@Li3OCl composite electrolyte for high-performance all-solid-state lithium batteries

Li6PS5Cl is a highly wanted sulfide-solid-electrolyte (SSE) for developing all-solid-state lithium batteries, due to its high ionic conductivity, good processability and abundant compositional elements. However, its cyclability is poor because of harmful side reactions at the Li6PS5Cl/Li interface and growth of lithium dendrites inside Li6PS5Cl phase. Herein, we report a simple interface-engineering remedy to boost the electrochemical performance of Li6PS5Cl, by coating its surface with a Li-compatible electrolyte Li3OCl having low electronic conductivity. The obtained Li6PS5Cl@Li3OCl core@shell structure exhibits a synergistic effect. Consequently, compared with the bare Li6PS5Cl, this composite electrolyte exhibits great performance improvements: 1) In Li|electrolyte|Li symmetric cells, the critical current density at 30 °C gets increased from 0.6 mA cm−2 to 1.6 mA cm−2, and the lifetime gets prolonged from 320 h to 1400 h at the cycling current of 0.2 mA cm−2 or from 6 h to 900 h at the cycling current of 0.5 mA cm−2; 2) In Li|electrolyte|NCM721 full cells running at 30 °C, the cycling capacity at 0.2 C (or 0.5 C) gets enhanced by 20% (or from unfeasible to be feasible) for 100 cycles and the rate capability reaches up to 2 C from 0.2 C; and in full cells running at 60 °C, the cycling capacity is increased by 7% at 0.2 C and the rate capability is enhanced to 3.0 C from 0.5 C. The experimental studies and theoretical computations show that the performance enhancements are due to the confined electron penetration and suppressed lithium dendrites growth at the Li6PS5Cl@Li3OCl interface.

Structural Modulation of Covalent Organic Frameworks for Efficient Hydrogen Peroxide Electrocatalysis

The electrochemical production of hydrogen peroxide (H2O2) using metal‐free catalysts has emerged as a viable and sustainable alternative to the conventional anthraquinone process. However, the precise architectural design of these electrocatalysts poses a significant challenge, requiring intricate structural engineering to optimize electron transfer during the oxygen reduction reaction (ORR). Herein, we introduce a novel design of covalent organic frameworks (COFs) that effectively shift the ORR from a four‐electron to a more advantageous two‐electron pathway. Notably, the JUC‐660 COF, with strategically charge‐modified benzyl moieties, achieved a continuous high H2O2 yield of over 1200 mmol g‐1 h‐1 for an impressive duration of over 85 hours in a flow cell setting, marking it as one of the most efficient metal‐free and non‐pyrolyzed H2O2 electrocatalysts reported to date. Theoretical computations alongside in‐situ infrared spectroscopy indicate that JUC‐660 markedly diminishes the adsorption of the OOH* intermediate, thereby steering the ORR towards the desired pathway. Furthermore, the versatility of JUC‐660 was demonstrated through its application in the electro‐Fenton reaction, where it efficiently and rapidly removed aqueous contaminants. This work delineates a pioneering approach to altering the ORR pathway, ultimately paving the way for the development of highly effective metal‐free H2O2 electrocatalysts.

Retardation of the C-Steel Destruction in Hydrochloric Acid Media Utilizing an Effective Schiff Base Inhibitor: Experimental and Theoretical Computations.

The corrosion inhibition of (N 1 E)-N 1,N 2-bis(4-(dimethylamino)benzylidene)-ethane-1,2-diamine, DMAB, against the destruction of C-steel in dilute HCl media (1.0 M) was examined. The techniques of gravimetry, gasometry, potentiodynamic, and electrochemical impedance spectroscopy are utilized. The rate of corrosion is found to decrease with more additions of the DMAB compound. The inhibition efficacy increases with concentrations to reach 97.7% at 5.0 mM and 298 K. The protection of metal destruction is controlled by the adsorption of the DMAB molecules on the metallic surface obeying Langmuir's pattern. The computed ΔG°ads values are characterized by negative sign, explaining the spontaneity of the adsorption process. These values vary between -38.70 and -35.13 kJ mol-1 depending on the temperature, which proves the physio- and chemisorption mechanisms. The reduction in K ads values with T can be attributed to the desorption of some DMAB molecules from the electrode surface. Theoretical quantum computation confirms the adsorption of the DMAB compound in concurrence with the data obtained by practical techniques.

Formation of Inclusion Complexes of 2-Hydroxypropyl β-Cyclodextrin with 2-Hydroxychalcone: Experimental and Theoretical Study

The formation of inclusion complexes of 2-hydroxypropyl-β-cyclodextrin (HP β-CD) with 2-hydroxychalcone (2HOCH) in solution and solid state was investigated using UV–Visible, fluorescence, Fourier transform-infrared (FT-IR) spectroscopy, powder X-ray diffraction (PXRD), scanning electron microscope (SEM) techniques. The results obtained confirmed that 2HOCH formed the stable inclusion complex with HP β-CD. Moreover, the spectral data and Benesi–Hildebrand plots results indicated that the stoichiometry of the inclusion complex was 1:1. Theoretically, the structure of the inclusion complexes and the physical parameters such as complexation energy, highest occupied molecular orbital–lowest unoccupied molecular orbital, and energy gap were obtained using the DFT/B3LYP/6-311G method. It was found that the complexation energy for orientation B was lower than that for orientation A as evidenced by the theoretical calculations. Moreover, the carbonyl group of molecules was located outside of the cyclodextrin cavity while the hydroxyl group was located inside the cavity. The antioxidant capacity and antibacterial responses of the inclusion complexes and, for comparison, the parent compounds were also carried out.

Is the Workload Indicators of Staffing Needs (WISN) method rigorous enough to tell us how many nurses we need in a general hospital?

ABSTRACT This study aimed to evaluate the practical use of the Workload Indicators of Staffing Needs (WISN) method in a general hospital in Iran. This method was used to determine the staffing needs of nurses in various hospital units, and the study examined the gap between the theoretical calculations and the actual use of the data in the hospital. Data was collected through a mixed-method approach including observations, interviews, and document analysis. The results showed that the WISN method indicated a surplus of nursing staff and no work pressure on nurses. However, the method did not account for the complexity of nurses managing multiple tasks simultaneously, and the low bed occupancy and low hospital revenue raised concerns about the excess of nurses obtained by the WISN method. The study suggests that decision-making on staff arrangements should not be solely based on WISN's numbers, and modalities of nursing care should also be considered. While the WISN method is important in determining nurse workload, it must be used with other factors to ensure the standard of patient care is not compromised. This study contributes to the understanding of the practical use of the WISN method in the context of Iran's healthcare system.

Physico-chemical characterization of feldspars for application as fluxing agents: Experimental and ab initio computational approaches.

Feldspars are tectosilicates with unique composition and structural features employed to help develop the glassy phase while firing ceramic raw materials. This promotes vitrification by lowering sintering temperatures thereby making it more energy efficient and sustainable. This study examined the physico-chemical parameters of feldspars found in Marimanti, Tharaka Nithi county in Kenya with the aim of determining their fluxing capabilities. This was achieved through the use of ab-initio theoretical computations and experimental investigation into phases, morphology and thermal stability. Experimental results showed albite and anorthite mineral phases with dominant alumina and silica content, classifying it as a plagioclase type. Further experimental results revealed four predominant phases viz: - Ca-feldspar, K-feldspar, Na-feldspar and quartz with mesoporous morphology and average particle sizes of 5 μm. Thermal stability studies showed a significant derived weight loss per °C in the 400 to 700° C range with a peak at 497.67 °C. Three-dimensional atomistic simulations conducted on albite, anorthite and feldspar mineral phases were computed using the Cambridge Serial Total Energy Package (CASTEP) module of Material Studio software, using generalized gradient approximation (GGA) with Perde-Burke-Ernzerhof (-PBE) correction function. Accordingly, ab initio studies showed the minerals had a 3D triclinic lattice structure with predicted bulk moduli of 45.91 GPa and 88.86 GPa for albite and anorthite, respectively. In furtherance, the computed band gap energies were 2.644 eV for albite and 2.661 eV for anorthite, indicating high insulation capacity for both mineral phases. Overall, the experimental and computational results obtained were in agreement with literature on fluxing properties. Further, the outstanding properties reported indicated high quality feldspars which can be exploited sustainably for application as fluxing agents.

A Stable Aluminum Tris(dithiolene) Triradical.

A stable aluminum tris(dithiolene) triradical (3) was experimentally realized through a low-temperature reaction of the sterically demanding lithium dithiolene radical (2) with aluminum iodide. Compound 3 was characterized by single-crystal X-ray diffraction, UV-vis and EPR spectroscopy, SQUID magnetometry, and theoretical computations. The quartet ground state of triradical 3 has been unambiguously confirmed by variable-temperature continuous wave EPR experiments and SQUID magnetometry. Both SQUID magnetometry and broken-symmetry DFT computations reveal a small doublet-quartet energy gap [ΔEDQ = 0.18 kcal mol-1 (SQUID); ΔEDQ = 0.14 kcal mol-1 (DFT)]. The pulsed EPR experiment (electron spin echo envelop modulation) provides further evidence for the interaction of these dithiolene-based radicals with the central aluminum nucleus of 3.

N-P covalent bond regulation of mesoporous carbon-based catalyst for lowered oxygen reduction overpotential and enhanced zinc-air battery performance

Developing sustainable metal-free carbon-based electrocatalysts is essential for the deployment of metal-air batteries such as zinc-air batteries (ZABs), among which doping of heteroatoms has attracted tremendous interest over the past decade. However, the effect of the heteroatom covalent bonds in carbon matrix on catalysis was neglected in most studies. Here, an efficient metal-free oxygen reduction reaction (ORR) catalyst is demonstrated by the N-P bonds anchored carbon (termed N,P-C-1000). The N,P-C-1000 catalyst exhibits superior specific surface area of 1362 m2 g−1 and ORR activity with a half-wave potential of 0.83 V, close to that of 20 wt% Pt/C. Theoretical computations reveal that the p-band center for C-2p orbit in N,P-C-1000 has higher interaction strength with the intermediates, thus reducing the overall reaction energy barrier. The N,P-C-1000 assembled primary ZAB can attain a large peak power density of 121.9 mW cm−2 and a steady discharge platform of ∼1.20 V throughout 120 h. Besides, when served as the cathodic catalyst in a solid-state ZAB, the battery shows flexibility, conspicuous open circuit potential (1.423 V), and high peak power density (85.8 mW cm−2). Our findings offer a strategy to tune the intrinsic structure of carbon-based catalysts for improved electrocatalytic performance and shed light on future catalysts design for energy storage technologies beyond batteries.

A Type of Chiral C2-Symmetric Arylthiol Catalyst for Highly Enantioselective Anti-Markovnikov Hydroamination.

The development of chiral hydrogen donor catalysts is fundamental in the expansion and innovation of asymmetric organocatalyzed reactions via an enantioselective hydrogen atom transfer (HAT) process. Herein, an unprecedented type of chiral C2-symmetric arylthiol catalysts derived from readily available enantiomeric lactate ester was developed. With these catalysts, an asymmetric anti-Markovnikov alkene hydroamination-cyclization reaction was established, affording a variety of pharmaceutically interesting 3-substituted piperidines with moderate to high enantioselectivity. Results of the designed control experiments and theoretical computation rationalized the origin of stereocontrol and disclosed the spatial effect of the moiety of chiral thiols on the enantioselectivity. We believed the facile synthesis, flexible tunability, and effective enantioselectivity-controlling capability of these catalysts would shed light on the development of versatile chiral HAT catalysts and related asymmetric reactions.

High-Pressure-Field Induced Synthesis of Ultrafine-Sized High-Entropy Compounds with Excellent Sodium-Ion Storage.

Emerging high entropy compounds (HECs) have attracted huge attention in electrochemical energy-related applications. The features of ultrafine size and carbon incorporation show great potential to boost the ion-storage kinetics of HECs. However, they are rarely reported because high-temperature calcination tends to result in larger crystallites, phase separation, and carbon reduction. Herein, using the NaCl self-assembly template method, by introducing a high-pressure field in the calcination process, the atom diffusion and phase separation are inhibited for the general formation of HECs, and the HEC aggregation is inhibited for obtaining ultrafine size. The general preparation of ultrafine-sized (<10 nm) HECs (nitrides, oxides, sulfides, and phosphates) anchored on porous carbon composites is realized. They are demonstrated by combining advanced characterization technologies with theoretical computations. Ultrafine-sized high entropy sulfides-MnFeCoCuSnMo/porous carbon (HES-MnFeCoCuSnMo/PC) as representative anodes exhibit excellent sodium-ion storage kinetics and capacities (a high rating capacity of 278 mAh g-1 at 10 A g-1 for full cell and a high cycling capacity of 281 mAh g-1 at 20 A g-1 after 6000 cycles for half cell) due to the combining advantages of high entropy effect, ultrafine size, and PC incorporation. Our work provides a new opportunity for designing and fabricating ultrafine-sized HECs.

High‐Pressure‐Field Induced Synthesis of Ultrafine‐Sized High‐Entropy Compounds with Excellent Sodium‐Ion Storage

AbstractEmerging high entropy compounds (HECs) have attracted huge attention in electrochemical energy‐related applications. The features of ultrafine size and carbon incorporation show great potential to boost the ion‐storage kinetics of HECs. However, they are rarely reported because high‐temperature calcination tends to result in larger crystallites, phase separation, and carbon reduction. Herein, using the NaCl self‐assembly template method, by introducing a high‐pressure field in the calcination process, the atom diffusion and phase separation are inhibited for the general formation of HECs, and the HEC aggregation is inhibited for obtaining ultrafine size. The general preparation of ultrafine‐sized (&lt;10 nm) HECs (nitrides, oxides, sulfides, and phosphates) anchored on porous carbon composites is realized. They are demonstrated by combining advanced characterization technologies with theoretical computations. Ultrafine‐sized high entropy sulfides‐MnFeCoCuSnMo/porous carbon (HES‐MnFeCoCuSnMo/PC) as representative anodes exhibit excellent sodium‐ion storage kinetics and capacities (a high rating capacity of 278 mAh g−1 at 10 A g−1 for full cell and a high cycling capacity of 281 mAh g−1 at 20 A g−1 after 6000 cycles for half cell) due to the combining advantages of high entropy effect, ultrafine size, and PC incorporation. Our work provides a new opportunity for designing and fabricating ultrafine‐sized HECs.

Photo-Physical Characteristics of Janus Green B in Different Solvents and its Interaction Mechanism with Silver Nanoparticles.

This work explores the effects of solvent polarity on Janus Green B (JGB) photophysical properties. The Lippert-Mataga, Billot, and Ravi equations were utilized to calculate the singlet-state excited dipole moments (µe) and ground state dipole moments (µg) using absorption and fluorescence spectra analyses. The results showed an increase in the former, which is suggestive of electronic structural alterations upon excitation. Analysis of fluorescence quantum yield values revealed that JGB's environment had an impact on its emission characteristics; it was particularly sensitive to silver nanoparticles, suggesting possible interactions. While simulations of electron density, electrostatic potential, and energy gap (Eg) helped to understand the electronic structure of JGB, theoretical absorption spectra produced by Time Dependent Density Function Theory (TD-DFT) calculations offered insights into electronic transitions during absorption. To sum up, the present study contributes to our comprehension of the molecular behavior of JGB in various solvents by elucidating the intricate relationship among solvent polarity, molecular environment, and interactions with silver nanoparticles. Additionally, theoretical computations support the interpretation of experimental results.

Evaluation of absorption behavior of Streptozocin anti-cancer drug on Cr doped Carbon Nanotube (5,5) using DFT theoretical method

In this study, the physicochemical characteristics of the adsorption of the anticancer drug Streptozocin (STZ, Zanosar) on the extern surface of Cr-doped carbon nanotube (CNTCr) have been investigated. Optimization all structures were performed using the DFT method at the mpw1pw91/6-311G level of theory. The energies, the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO), the density of states (DOS), the distribution of electric charges, and the dipole moments have been calculated to investigate the physical chemistry behaviors of the structures. As well as, the molecular descriptors such as electrophilicity (ω), chemical potential (μ), chemical hardness (h) and chemical softness (S) of compounds were investigated. Examination of the intramolecular and intermolecular bonds indicates that the adsorption of the drug on the nanotube surface has been taking place. Also, the calculated adsorption energy was negative and indicates that the adsorption is thermodynamically possible. All the obtained results of the theoretical calculations have shown that CNTCr is suitable for delivering the anti-cancer drug STZ.

Polarization-Dependent Fiber Metasurface with Beam Collimating and Deflecting

Metasurfaces can arbitrarily manipulate the amplitude, phase, and polarization of optical fields on subwavelength scales. Due to their arbitrary manipulation and compact size, the metasurface can be well integrated with optical fibers. Herein, we demonstrate a polarization-dependent metasurface using birefringent meta-atoms, which can independently control X- and Y-polarization incident light. Each meta-atom allows for the division of phase into 16 steps ranging from 0 to 2π for both X- and Y-polarization, resulting in 256 nanopillars selected from the meta-atom library to satisfy the required phase. With the different effective refractive indices of the cuboid meta-atoms along the X- and Y-axis, we can achieve collimation of the X-polarization emitted beam from an optical fiber while deflecting orthogonally polarized light. As a result, the proposed metasurface collimates an X-polarized beam with a beam radius of 20 μm at z = 1 mm and 43.9 μm at z = 2 mm. Additionally, the metasurface can effectively deflect the Y-polarized beam to 36.01°, consistent with the results of the theoretical computation. The proposed metasurface exhibits a deflection efficiency of 55.6% for Y-polarized beams with a relative polarization efficiency of 82.2%, while the efficiency for the X-polarization is 71.4%. Our work is considered a promising application for optical communication, sensing, and quantum measurement.

MERA: Meta-Learning Based Runtime Adaptation for Industrial Wireless Sensor-Actuator Networks

IEEE 802.15.4-based industrial wireless sensor-actuator networks (WSANs) have been widely deployed to connect sensors, actuators, and controllers in industrial facilities. Configuring an industrial WSAN to meet the application-specified quality of service (QoS) requirements is a complex process, which involves theoretical computation, simulation, and field testing, among other tasks. Since industrial wireless networks become increasingly hierarchical, heterogeneous, and complex, many research efforts have been made to apply wireless simulations and advanced machine learning techniques for network configuration. Unfortunately, our study shows that the network configuration model generated by the state-of-the-art method decays quickly over time. To address this issue, we develop a ME ta-learning based R untime A daptation (MERA) method that efficiently adapts network configuration models for industrial WSANs at runtime. Under MERA, the parameters of the network configuration model are explicitly trained such that a small number of optimization steps with only a few new measurements will produce good generalization performance after the network condition changes. We also develop a data sampling method to reduce the measurements required by MERA at runtime without sacrificing its performance. Experimental results show that MERA achieves higher prediction accuracy with less physical measurements, less computation time, and longer adaptation intervals compared to a state-of-the-art baseline.

Kinetics and mechanism of the gas-phase reaction of the hydroxyl radical with meta-aminotoluene compound.

An ab initio investigation into the potential energy landscape of the meta-aminotoluene + •OHreaction has been conducted in this study. The calculated results reveal that the reaction channel leading to the product (NHC6H4CH3 + H2O) prevails under the 300-1700K temperature range, while the reaction path forming the product (NH2C6H4CH2 + H2O) dominates in the higher-temperature region (T ≥ 1800K). Within the specified temperature range, the product branching ratio for the former declines from 48 to 30%, while the latter shows an increase, reaching 29%. The overall second-order rate constants of the titled reaction obtained at the pressure 760Torr (N2) can be illustrated by the modified Arrhenius expression of ktotal = 1.46 × 10-13 T0.58 exp[(-0.759kcal.mol-1)/RT] cm3 molecule-1s-1 and ktotal = 1.86 × 10-22 T3.24 exp[(-5.086kcal.mol-1)/RT] cm3 molecule-1s-1, covering the temperature range of T = 300-600K and T > 600K, respectively. The total rate constant at the ambient conditions in this work, 1.43 × 10-11 cm3 molecule-1s-1, has been found to be roughly one order of magnitude lower than the available experimental data, ~ 1.2 × 10-10 cm3 molecule-1s-1, measured by Atkinson et al., Rinke et al., and Witte et al., or the theoretical value, 4.4 × 10-10 cm3 molecule-1s-1, and calculated by Abdel-Rahman and co-workers for the aniline + •OH reaction. The structures of reactants, transition states, intermediate states, and products of the meta-aminotoluene + •OHreaction are calculated with the aug-cc-pVTZ basis set and the methods DFT/B3LYP and CCSD(T). The rate constants and branching ratios in the 300-2000K temperature range are calculated with the statistical theoretical TST and RRKM master equation computations including tunneling corrections, with potential energy surface constructed by the CCSD(T)//B3LYP/aug-cc-pVTZ approach.