Frontier Molecular Orbital Theory Research Articles

Corrosion Inhibition Performance of Brachystegia eurycoma Leaf Extract on Mild Steel in Acid Media

The aim of this work is to investigate the corrosion inhibition of B. eurycoma leaves extract as a natural inhibitor for mild steel corrosion in 3 M H2SO4 solution. The corrosion inhibitory activity was analyzed by electrochemical impedance spectroscopy (EIS) and potentiodynamic polarization. The surface roughness and its properties through scanning electron microscopy (SEM). The obtained result from EIS divulges that the gradual increase in inhibitor concentration and time of immersion leads to progressive increase in inhibition efficiency. At the end of 8 hours immersion time and inhibitor concentration of 1000 mg/l the highest inhibition efficiency of (88%) was obtained. The potentiodynamic polarization results indicated that addition of B. eurycoma leaves extracts hindered the reaction rates of anodic and cathodic reactions thereby performing as mixed- type inhibitor. The corrosion current density also revealed that in the presence of B. eurycoma leaves extracts the value of corrosion density reduced considerably from 265.2 \(\mu\) A/cm2 for sample without inhibitor to 67.8 \(\mu\) A/cm2 for sample with inhibitor. Again, it was observed that in the presence B. eurycoma leaves extracts the mechanism of hydrogen (effervescence) evolution was unique whereas the anodic dissolution of iron mechanism experienced the impact of the inhibitor. SEM inspection revealed that the mild steel surface showed smoother and lower damage in the presence of inhibitor. Obvious correlations were found between corrosion inhibition efficiency and some quantum chemical parameters such as energy of highest occupied molecular orbital (EHOMO), energy of lowest unoccupied molecular orbital (ELUMO), energy gap (EL–H) and electronic density etc. The obtained results were further elucidated with frontier molecular orbital theory.

The mechanism of water decomposition on surface of aluminum and gallium alloy during the hydrogen production process: A DFT study

The efficient hydrogen-production through the Aluminum-water reaction has become a prominent subject of interest. The impediment encountered in the reaction can be effectively alleviated by Aluminum-based alloy. In this study, density functional theory (DFT) was utilized to explore the mechanism of water decomposition stage on the surface of aluminum and gallium alloy (AGA). Through surface reaction calculations of 12 stable AGA configurations, it was gradually revealed that the optimal alloy ratio was gallium-to-aluminum at 3.5:1. Analysis of the density of states (DOS) indicated that the presence of gallium amplified the activity of surface aluminum. Moreover, frontier orbital theory and charge density maps confirmed that, due to the weak interaction between Ga and ions, the presence of H2 inhibited Ga passivation, thereby enhancing the reactivity of AGA. This paper provided valuable insights into the surface reaction mechanisms of AGA using DFT, offering theoretical support for hydrogen production processes.

Synthesis of biomass‐derived ethyl levulinate from steam‐exploded corn straw

AbstractEthyl levulinate (EL) production from steam‐exploded corn straw (SCS) in a cascade of reaction using a Brønsted (B) acid and a Lewis (L) acid in ethanol was studied. The entangled structure of corn straw could be obviously damaged through steam explosion when the pressure was 1.5 MPa holding 10 min. The content of cellulose can be increased from 35.9% to 46.8%, and the contents of hemicellulose and lignin were changed from 16.7% to 8.8% and 22.6% to 27.5%, respectively. EL yield was significantly increased from 10.7 to 24.6 wt% under optimal reaction conditions (L/B = 1/20 [mol/mol], 205°C, 90 min, 1.8 g of SCS, 60 mL of ethanol). According to kinetic models, the activation energies for the main and side reactions were 56.8 and 110.5 kJ mol−1, respectively. It suggested that SCS was more easily to be converted to EL rather than other by‐products. The highest occupied molecular orbital (HOMO)–lowest unoccupied molecular orbital (LUMO) energy gaps (HOMO‐LUMO gaps) of cellobiose over the mixed acids in ethanol were significantly reduced with frontier molecular orbital (FMO) theory. This work provides an effective strategy for EL production from agricultural waste straws.

Quantum chemistry calculation-aided discovery of potent small-molecule mimics of glutathione peroxidases for the treatment of cisplatin-induced hearing loss

Hearing loss (HL) is a health burden that seriously affects the quality of life of cancer patients receiving platinum-based chemotherapy, and few FDA-approved treatment specifically targets this condition. The main mechanisms that contribute to cisplatin-induced hearing loss are oxidative stress and subsequent cell death, including ferroptosis revealed by us as a new mechanism recently. In this study, we employed the frontier molecular orbital (FMO) theory approach as a convenient prediction method for the glutathione peroxidase (GPx)-like activity of isoselenazolones and discovered new isoselenazolones with great GPx-like activity. Notably, compound 19 exhibited significant protective effects against cisplatin-induced hair cell (HC) damage in vitro and in vivo and effectively reverses cisplatin-induced hearing loss through oral administration. Further investigations revealed that this compound effectively alleviated hair cell oxidative stress, apoptosis and ferroptosis. This research highlights the potential of GPx mimics as a therapeutic strategy against cisplatin-induced hearing loss. The application of quantum chemistry (QC) calculations in the study of GPx mimics sheds light on the development of new, innovative treatments for hearing loss.

Experimental testing and mechanism investigation of amine-functionalized layered vermiculite for CO2 capture

Solid amine adsorbents have attracted significant attention due to their low energy consumption, high selectivity, and environmental friendliness, positioning them as the most promising technology for CO2 capture. However, current adsorbent carrier materials commonly encounter challenges such as expensive costs and inadequate stability. In this study, acid-activated expanded vermiculite carrier (AEV) with a large pore volume and hierarchical pore structure was prepared. Subsequently, a series of functionalized polyethyleneimine (PEI) adsorbents were synthesized and employed in CO2 capture experiments to investigate the impact of PEI loading and temperature on adsorption characteristics. The results showed that the acid-modified expanded vermiculite with a large pore volume structure significantly increased amine loading, while the layered structure network promoted amine dispersion. Under the conditions of 50 wt% PEI loading, the CO2 capture capacity of AEV reached 3.29 mmol/L at 75 ℃. Furthermore, density functional theory was utilized to calculate the adsorption energy and Gibbs free energy change of CO2 and polyethyleneimine molecules. The HOMO and LUMO distributions of CO2 molecules with different polyethyleneimine chains were determined using frontier orbital theory, combined with infrared spectroscopy results confirming the conversion of CO2 into carbamate. Additionally, AEV-PEI50 adsorbent exhibited good stability during 8 cycles of the adsorption process. The obtained results demonstrate that the utilization of layered mesoporous scaffolds offers notable benefits in terms of efficient CO2 capture.

Nickel(I)-catalysed multicomponent reductive hydrocarbonylation of alkenes: A theoretical study of mechanism, regio-, enantio-, and chemoselectivity

In the present study, theoretical calculations were performed to gain a deeper understanding of the nickel-catalysed multicomponent reductive hydrocarbonylation of alkenes using ethyl chloroformate as the CO source and hydrosilane as the hydride source. The computations show Ni(I) species acts as the active catalyst entering the catalytic cycle. The calculated mechanism corroborates the experimental mechanistic proposals on the elementary steps. Nonetheless, the sequence of elementary steps and the oxidation state of the nickel center are different from the experimental proposal. The calculations reproduced quite well the experimentally observed regio- and enantioselectivity. The distortion/interaction analysis and frontier molecular orbital theory confirm that the interaction energy determines the regioselectivity. The high S-enantioselectivity arises from the stronger C–H/π interactions in the S-configuration compared to those in the R-type enantiomer. One of the biggest challenges faced by multicomponent reactions is competing side-reactions. To explore the reaction's chemoselectivity, we calculated the formation mechanisms of five potential by-products and analyzed the driving force behind the formation of the desired product.

Adsorption Properties of Dissolved Gas Molecules in Transformer Oil on the ReSe2 Monolayer: A DFT Study.

Based on density functional theory, the adsorption behavior of seven typical dissolved gas molecules (CO, CO2, H2, CH4, C2H2, C2H4, and C2H6) and H2O molecule on the ReSe2 monolayer was systematically investigated. The interactions between the ReSe2 monolayer and eight gas molecules were investigated by calculating the adsorption energies, charge transfer, density of states (DOS), and deformation charge density (DCD) for eight different adsorption systems. The gas sensitivity of the ReSe2 monolayer toward these gases was studied using frontier molecular orbital theory and work function analysis. The results demonstrate that compared to other gas molecules, the ReSe2 monolayer exhibits a stronger interaction with CO with an adsorption energy of -1.49 eV. It also displays excellent sensitivity and selectivity toward CO making it a promising candidate for CO gas sensing applications. We aspire that this research will offer theoretical guidance for the development of ReSe2-based gas sensors and contribute to state monitoring technology in oil-immersed power equipment.

First-principles insight into a Nb-embedded PdSe2 monolayer for dissolved gas sensing in oil-immersed transformers of a regional power grid

As the integration of renewable energy into the regional urban power grid, guaranteeing the safety of oil-immersed transformers emerges as a top priority. Dissolved gas analysis by nanomaterial-based gas sensor is a workable technique to evaluate the operation status of the oil-immersed transformers. This work purposes Nb-embedded PdSe2 (Nb-PdSe2) monolayer as a potential gas sensor upon C2H2 and C2H4, two typical dissolved gases, using the first-principles theory. One Se atom of the pristine PdSe2 monolayer is substituted by one Nb atom to establish the Nb-PdSe2 configuration, which is spontaneous at room temperature with binding energy of −1.81 eV. The adsorption characteristic of Nb-PdSe2 monolayer upon two gas species is analyzed and compared with other metal-doped TMDs. The analysis of electronic property reveals the favorable change in the bandgap of Nb-PdSe2 monolayer as well as the Nb-C bonding nature, leading to the strong sensing response of −99.99% and −99.87% in C2H2 and C2H4 systems using the frontier molecular orbital theory. These findings uncover the strong potential of Nb-PdSe2 monolayer as a resistive gas sensor upon two gases, which would be helpful to explore novel PdSe2-based gas sensor for application in some other fields.

Advancing green extraction of bioactive compounds using deep eutectic solvent-based ultrasound-assisted matrix solid-phase dispersion: Application to UHPLC-PAD analysis of alkaloids and organic acids in Coptidis rhizoma

The utilization of deep eutectic solvents (DES) in sustainable extracting and separating of phytochemicals shows promising prospect. An exceptionally fast, eco-friendly, and sustainable approach was proposed for extracting bioactive compounds from Coptidis Rhizoma based on deep eutectic solvent-based ultrasound-assisted matrix solid phase dispersion (DES-UA-MSPD). Single-factor experiments and Box-Behnken design were utilized to explore the optimal extraction conditions. The analysis indicated that the acidic DES, especially betaine-acrylic acid (Bet-Aa 1:4 mol/mol) with 50% water content, was proved to be the most effective medium for the extraction of alkaloids (magnoflorine, groenlandicine, coptisine, epiberberine, berberine and palmatine) and organic acid (chlorogenic acid). With the parameters optimized, the total maximum extraction yield of alkaloids and organic acids reached 128.83 mg g−1 applying the optimal DES, which was 1.33–5.33 folds higher than conventional extraction solvents. Additionally, through microstructure analysis using scanning electron microscopy, density functional theory , and frontier molecular orbitals theory, a deeper understanding of the extraction principle was gained, and the molecular mechanism of DES synthesis and the interactions between target compounds were systematically elucidated. The sustainable and green potential of the DES-UA-MSPD method was demonstrated through Green Analytical Procedure Indexanalysis. The overall results of this investigation revealed that the proposed technology was a highly promising and sustainable alternative for effective extraction and quantification of natural products.

Exploration of Choline Chloride Based Type II and Type III Deep Eutectic Solvents: A Computational and Experimental Approach

AbstractDeep eutectic solvents (DESs) of choline chloride with citric acid (CACC), Maleic acid (MACC) and Magnesium chloride hexahydrate (MAGCC) were synthesized in 1 : 1 molar ratio and investigated experimentally and computationally. For the computational study, density functional theory (DFT) calculation with B3LYP/6‐31 (+, +) G (d,p) level of theory for MACC and CACC and at B3LYP/SDD basis set for MAGCC was employed and the FT‐IR spectroscopy was used for experimental evaluation. For understanding the orientation of bonds and hydrogen bonding present in DESs geometrically optimized structures were used. Through frontier molecular orbital (FMO) theory and HOMO−LUMO values and various quantum chemical parameters, viz., ionization potential (IP), electron affinities (EA), electro negativity (χ), chemical potential (μ), global softness (σ) and hardness (η), electrophilicity index (ω) were calculated for all DESs. These computational values made it clear that MAGCC is the most stable among the three DESs due to the high value of global hardness (η) (3.291 eV) and HOMO−LUMO energy gap (Egap) (6.582 eV) and lowest value of softness (σ) (0.152 eV), CACC shows the moderate values (η=2.452, Egap=4.905 and σ=0.204 eV). While MACC is found to be the least stable and most reactive among three DESs with values of η, Egap and σ, 1.970, 3.940 and 0.254 eV, respectively. Furthermore, MESP analysis gives an idea about the electrophilic and nucleophilic surface region of DESs. This study will give valuable information for a better understanding of DESs and the applicability of computational calculations in the future.

Regulating the interface electron distribution of iron-based MOFs through ligand functionalization enables efficient peroxymonosulfate utilization and catalytic performance

Ligand functionalization is an effective way to endow Metal-organic frameworks (MOF) with versatility for multiple applications by introducing or displaying substituents without changing the origin framework. In this work, the original MIL-101(Fe) was modified by functional groups, including –NH2, –NO2, –CH3, and -Cl substituents. The Bader charge results and electron localization function (ELF) quantitatively indicated that the functional ligands with different properties can regulate the electron structure of transition-metal centers through interface-charge redistribution. Accompanying the higher adsorption and utilization rate of peroxymonosulfate (PMS), more than 96% of acetaminophen (APAP) was degraded with a mineralization rate of 40.17% under the NH2-BDC/PMS system. In terms of mechanism, the amino group not only accelerated the regeneration of Fe(II) via the NCFe electron-transfer path, but also stimulated the appearance of high-valent Fe species. Meanwhile, the degradation pathways of APAP were proposed by integrating the results of liquid chromatograph-mass spectrometry (LC-MS) and Frontier molecular-orbital theory. Finally, the NH2-BDC/PMS system reveals long-term stability, nonselectivity, low biotoxicity as well as secondary pollution for pollutant degradation, which is a considered candidate for further environmental applications.

Investigating Baxdrostat and Its Derivatives as Aldosterone Synthase Inhibitors for Resistant Hypertension: An In Silico Approach

AbstractResistant hypertension, a severe condition affecting about 10 % of people with high blood pressure, significantly increases the risk of heart, brain, and kidney issues. This study investigates the potential of baxdrostat and its derivatives (1–22) as aldosterone synthase inhibitors for resistant hypertension using in silico methods. The study employed various computational methods, including molecular dynamics simulation (MD), molecular docking, frontier molecular orbital (FMO) analysis, and global chemical descriptors, to evaluate the interactions between the compounds and the target proteins. The docking results showed that compounds 2, 5, 7, and baxdrostat had binding affinities of −7.8 kcal/mol, −10.9 kcal/mol, −10.6 kcal/mol, and −9.3 kcal/mol, respectively. Additionally, molecular dynamics simulations revealed that ligands 2, 5, and baxdrostat formed the most stable protein‐ligand complexes with aldosterone synthase. The complex of the 4FDH‐baxdrostat remained highly stable across all tested temperatures (300 K, 305 K, 310 K, and 320 K), consistently displaying low RMSD values, with the minimum observed at 305 K. Baxdrostat emerges as the most promising candidate among the compounds examined, showcasing notable potential when considering a combination of in vitro, in vivo, and now in silico data. While baxdrostat remains the primary candidate based on comprehensive in vitro, in vivo, and in silico studies, further analysis using FMO theory suggests that ligands 2 and 5 have promising potential due to their smaller Egap. To validate these findings, further clinical investigations are warranted.

Insights into the crystal structure investigation and virtual screening approach of quinoxaline derivatives as potent against c-Jun N-terminal kinases 1

Quinoxaline derivatives are an important class of heterocyclic compounds in which N replaces one or more carbon atoms of the naphthalene ring and exhibit a wide spectrum of biological activities and therapeutic applications. As a result, we were encouraged to explore a new synthetic approach to quinoxaline derivatives. In this work, we synthesized two new derivatives namely, ethyl 4-(2-ethoxy-2-oxoethyl)-3-oxo-3,4-dihydroquinoxaline-2-carboxylate (2) and 3-oxo-3,4-dihydroquinoxaline-2-carbohydrazide (3) respectively. Their structures were confirmed by single-crystal X-ray analysis. Hirshfeld surface (HS) analysis is performed to understand the nature and magnitude of intermolecular interactions in the crystal packing. Density functional theory using the wb97xd/def2-TZVP method was chosen to explore their reactivity, electronic stability and optical properties. Charge transfer (CT) and orbital energies were analyzed via natural population analysis (NPA), and frontier molecular orbital (FMO) theory. The calculated excellent static hyperpolarizability (βo) indicates nonlinear optical (NLO) properties for 2 and 3. Both compounds show potent activity against c-Jun N-terminal kinases 1 (JNK 1) based on structural activity relationship studies, further subjected to molecular docking, molecular dynamics and ADMET analysis to understand their potential as drug candidates. Communicated by Ramaswamy H. Sarma

Investigation of the open-circuit voltage of non-fullerene acceptors-based ternary organic solar cells based on interpretable machine-learning approach and chemically inspired descriptors

Ternary strategy to enhance the photovoltaic performances (e.g., open-circuit voltage (Voc), current density (Jsc), fill factor (FF), and power conversion efficiency (η)) of non-fullerene acceptors (NFAs)-based organic solar cells (OSCs) has exhibited alluring potential for next generation photovoltaic technology. However, the prediction and optimization of Voc in NFA-based ternary OSCs through expensive and time-consuming experiments or a theoretical perspective (e.g., an empirical rule for Voc prediction of the donor–acceptor binary system) is still an open challenge, mainly because of the complicated ternary photoactive layers. In this study, the prominent predictive performance (R2 > 0.7) of Voc is obtained by utilizing the technique of machine-learning combined with specific descriptors (e.g., frontier molecular orbital theory or electrophilicity index (ɷ)), for the first time forNFA-based ternary OSCs. Furthermore, the Shapley additive explanation (SHAP) model is employed to provide both global and local interpretable explanations for exploring the interpretability of the (eXtreme Gradient Boosting (XGBoost) model prediction and extracting the complex correlation between the specific descriptors and the Voc of NFA-based ternary OSCs. The proposed interpretable machine-learning strategy can contribute to the predictive modeling of highly efficient ternary OSCs based on multicomponent photoactive layers.

Asphalt aging and its anti-aging mechanism based on quantum chemistry

To study asphalt aging and its anti-aging mechanism, the Frontier Orbital theory, Fukui Function, and Density Functional Theory are applied.The data reveals that 65 nm UV light can dissociate O2 into O radicals during UV aging. Among the resin components, sulfur (S) exhibits the highest radical attack index (f0) of 0.131. Resin molecules absorb UV light at 344 nm and 311 nm, leading to π electron transitions in S with a 28% probability. This result aligns with f0, indicating that f0 adequately reflects chemical reactivity. Resin molecules with electron transitions in S can form sulfoxide by creating a new delocalized π bond with unpaired electrons from oxygen radicals. Thermal oxidative aging at a temperature of 241 K has the potential to form carbonyl, hydroxyl, and peroxide bridge bonds. Ageing-resistant agents with a high f0 value on their outer layer compete with resin molecules in radical reactions, thereby exhibiting anti-aging effects. Calculation results indicate a slight increase in the number of carbonyl and peroxide bridge bonds after short-term aging, which becomes more prominent under pressure aging. UV aging is expected to result in a significant increase in sulfoxide, carbonyl, and ether bonds. The combination of experimental and calculated findings suggests that using quantum chemistry for qualitative analysis of aging mechanisms is a feasible approach. This method aids the investigation of asphalt anti-aging measures and enhances the efficiency of optimizing asphalt anti-aging agents.

A bifunctional imidazolium-based porous organic polymer for efficient detection of Cr2O72− and adsorptive separation of Cr2O72− and MO in water

The presence of heavy metal ions and organic dyes in aqueous solutions has a significant impact on the ecological environment and human health. Herein, a novel bifunctional imidazolium-based porous organic polymer (IMSPF-Br-C=C) was prepared successfully via quaternization reaction of spirobifluorene and 1,4-dibromo-2-butene. The synthesized material was characterized by scanning electron microscopy (SEM) with energy dispersive spectroscopy (EDS), Fourier transform infra-red spectra (FTIR), Thermogravimetric analysis (TGA), X-ray diffraction (XRD), N2 adsorption-desorption analysis and solid-state 13C CP/MAS NMR spectroscopy, confirming its structure and stability. Owing to the conjugated structure of spirobifluorene, IMSPF-Br-C=C showed excellent recognition performance for dichromate anion (Cr2O72−) with the limit of detection (LOD) of 1.58 μmol/L. In addition, IMSPF-Br-C=C with the abundant imidazolium cations showed the outstanding adsorption performance in the removal of Cr2O72− and methyl orange (MO). Removal efficiencies and adsorption capacities of IMSPF-Br-C=C were 98.3 % and 99.4 %, 452.8 and 1304.2 mg/g in 6 min, respectively. The results show that the electrostatic interactions and π-π stacking play crucial roles in the fluorescence detection of Cr2O72− and adsorptive separation of Cr2O72− and MO. Furthermore, physico-chemical techniques, density functional theory (DFT) calculation and frontier molecular orbital theory (FMO) were used to explain action mechanism. This work provides a cost-effective IMSPF-Br-C=C as a bifunctional platform for sensing Cr2O72− and adsorptive separation of Cr2O72− and MO in aqueous solution.

New insights into temperature-induced mechanisms of copper adsorption enhancement on hydroxyapatite-in situ self-doped fluffy bread-like biochar

The utilization of kitchen bones as a renewable resource for biochar production holds significant promise. In this study, three distinct pig-bone-based biochars (PBCs) were synthesized at varying pyrolysis temperatures to investigate the influences of Hydroxyapatite (HAP) self-doped on crystal morphology, formation of functional active sites, and Cu2+ efficient adsorption. The results showed that low-temperature-induced alterations in HAP crystal morphology led to the formation of a highly active “fluffy bread-like” structure (FBS) in PBC-500, exhibiting exceptional Cu2+ adsorption capacity (71.60 mg·L−1) with an 86% adsorption achieved within 15 min. Notably, PBC-500 demonstrated a unit-specific surface area adsorption capacity for Cu2+, which was 1.52 and 1.19 times higher than the nano-wire-like PBC-700 and the nano-spherical-like PBC-900, respectively. Modern Spectroscopic analyses established the presence of a range of active centers (–OH, –CONH2, -PO43-) on PBC-500′s FBS carrier along with its highly efficient adsorption mechanism for Cu2+. These findings were strongly supported by electrostatic potentials and the frontier orbital theory of Quantum DFT methods, providing insights into the crucial chemical mechanisms by which active sites, such as phosphorus, nitrogen, and oxygen centers, enhance Cu2+ adsorption. Furthermore, PBC-500 exhibited superior adsorption binding energy and chemical reactivity, retaining high activity across a range of pH levels, inorganic ions, and organic matter. This study establishes empirical and theoretical foundations for the efficient utilization of kitchen pig bones as a sustainable resource and the eco-friendly synthesis of high-performance self-doped biochar, contributing to sustainable material innovation.

Bonding and noncovalent interactions effects in 2,6-dimethylpiperazine-1,4-diium oxalate oxalic acid: DFT calculation, topological analysis, NMR and molecular docking studies

Abstract The pharmaceutical proprieties of the 2,6-dimethylpiperazine-1,4-diium oxalate oxalic acid compound have been studied and the relevant drug design has been considered. The investigated organic compound with formula (2,6-(CH3)C4H10N2)2(C2O4)2·H2C2O4 (2DPOA) has been synthesized by slow evaporation technique at room temperature of a molar ratio 3:2 mix of oxalic acid and 2,6-dimethylpiperazine. Then 2DPOA has been characterized by IR, 13C NMR, UV–visible and the DFT calculation at the B3LYP level of theory has been made. The molecular structure and parameters (bond angles and lengths) of the molecule have been optimized using the Gaussian 09 software and compared with the XRD data. The atoms-in-molecules (AIM), electron localization function (ELF), and localized orbital locator (LOL) methods have been utilized to determine the types and nature of noncovalent interactions present within the 2DPOA molecule. These methods offer insights into the characteristics and behavior of these interactions. Furthermore, the presence of these interactions has been confirmed through the Hirshfeld Surface (HS) and reduced density gradient (RDG) analysis. The NBO analysis is employed to assess the charge exchange occurring within the studied compound. The molecular reactive sites have been examined using the molecular potential surface and Mulliken atomic charges. The energy gap between HOMO–LUMO and chemical properties of 2DPOA have been determined within the frontier molecular orbital theory. The UV–Vis spectrum of the 2DPOA molecule has been recorded and examined. The calculated and experimental infrared absorption and nuclear magnetic resonance spectra of 2DPOA molecule have been investigated. Finally, the molecular docking simulation has been used to find novel inhibitors and drugs for the cancer and epilepsy disease treatment.

Green and efficient coordination of Ti(IV) with bisamide solvent

Titanium(Ti) is known as a strategic metal due to its excellent physical and chemical properties. Ti based materials are widely used in many fields, such as aerospace, biomedical, and photovoltaic materials. Since the metal smelting industry is often accompanied by high pollution, deep eutectic solvent, as a new type of environmentally friendly solvent, is gradually being widely used in the field of metal separation and purification. Through the transformation from non-ionic organic deep eutectic solvents (DESs-5) to inorganic deep eutectic solvents (DESs-M), the efficient coordination of Ti(IV) in acidic chloride medium was achieved. Under the optimal condition, over 95% of Ti(IV) in aqueous solution can be coordinated into DESs in a single stage, which can be used for the separation and purification of Ti(IV). The formation mechanism of DESs-5 was revealed by the quantum chemistry method and the lowest energy mechanism in the conversion reaction process was revealed by frontier molecular orbital (FMO) theory. The thermodynamic and kinetic processes of the conversion reaction were analyzed, which provided important research data for the construction of DESs-based Ti(IV) separation and purification system.

Adsorption performance on tetracycline by novel magnetic adsorbent derived from hydrochar of low-rank coal and sewage sludge

Herein, a novel magnetic tetracycline (TC) adsorbent (S3C7-Fe) was prepared by co-hydrothermal carbonization (HTC) of sewage sludge (SS) and low-rank coal (LC) combining with K2FeO4 modification. The adsorption performance at different conditions, adsorption kinetics, isotherms and thermodynamics were investigated. The results showed that S3C7-Fe exhibited high TC removal efficiency over a wide pH range (2∼11) and a high coexisting ion concentration range (50∼200 mg/L), and the maximum equilibrium adsorption capacity could reach to 884.04 mg/g. TC adsorption process by S3C7-Fe fitted the Langmuir and pseudo-second-order models, and the adsorption process was homogeneous and dominated by chemisorption. The π-π EDA interaction between the S3C7-Fe and TC molecular was the main mechanism, and pore filling, hydrogen bonding and cation-π complexation also contributed to the adsorption. Besides that, the microscopic interface interaction mechanism between the adsorbent and TC was analyzed both at molecular and electronic levels through theoretical calculations by density functional theory and frontier orbital theory. Interestingly, the results indicated that the oxygen and nitrogen containing functional groups in the adsorbent surface facilitated TC adsorption, and increasing the relative content of COOH and pyrrolic N could be the most effective pathway for improving adsorption capacity.