bluuebunny/crossref_metadata_2025_split huggingface dataset:
Study on synthesizing silver nanoparticles by using Muntingia calabura leaf extract: Insights from experimental and theoretical studies
Authors: Trung Truong Tan , Van Cuong Ngo , Hong Le Thi Thu , Quynh Nguyen Thi Nhu , Van Du Cao 
Published: March 2024

AbstractIn this paper, a novel approach for green chemistry was employed for the synthesis of silver nanoparticles (AgNPs) using aqueous leaf extracts of Muntingia calabura (M. calabura). Characterization of AgNPs such as the shape, size, morphology, and stability was made using Ultraviolet‐Visible (UV‐Vis) spectroscopy, and transmission electron microscopy (TEM). The results showed a surface plasmon band around 427 nm when analyzed via UV‐Vis spectroscopy, indicated the silver particles of nano dimensions. The TEM study revealed that spherical shapes sizing from 6 to 16 nm with the average size was 11±5 nm were observed for the obtained sample. The density functional theory (DFT) studies reveal that the quercetin (one of the flavonoids presented in M. calabura) is responsible for behaving as a reducing agent for the reduction of Ag+ ion into Ag0 under different physicochemical conditions.
DFT calculations on three 2,3‐dihydrobenzofuran linked chalcones: Structural, HOMO‐LUMO and spectroscopic (UV‐Vis and IR) interpretation
Authors: Adole Vishnu A. 
Published: March 2024

AbstractThree chalcones with a 2,3‐dihydrobenzofuran linkage were analyzed by applying the density functional theory (DFT) and B3LYP approach with the 6‐311G(d,p) basis set in this report. Spectroscopic and theoretical analyses were used to examine the structures of these three chalcones. The chalcone molecules' HOMO‐LUMO energy was determined. Chemical reactivity parameters and molecular electrostatic surface potential (MESP) plots were obtained to gain useful insight into the distribution of charge density. The HOMO–LUMO gap of all three chalcones were calculated and discussed. The (E)‐3‐(2,3‐dihydrobenzofuran‐5‐yl)‐1‐phenylprop‐2‐en‐1‐one (DBPP) is discussed in detailed for the theoretical and experimental correlation. The captodative phenomenon appears to be the most polar molecule, with a dipole moment of 8.53 Debye. The decreased bandgap indicates that charge transfer occurs within the DBNPP molecule. When the solvent polarity is changed to DCM and DMSO from the gas phase, there is an event of a hyperchromic shift. The C19 carbon atom has the highest negative atomic charge while C21 is the carbon with the largest positive charge. From the MESP plots, we can conclude that the most electropositive region is located over the hydrogen atoms of the five‐membered ring, and the electronegative region is located over the oxygen atoms. Time‐dependent density functional theory (TD‐DFT) using B3LYP functional with 6‐311G(d,p) as basis set were used for the electronic absorption study in gas phase, dichloromethane and dimethyl sulfoxide. The UV‐Vis absorption peaks and fundamental vibrational wavenumbers were calculated and a good agreement between observed and theoretical results has been achieved.
Green synthesis of Ce‐doped ZnO nanoparticles using Hedyotis capitellata Leaf extract for efficient photocatalytic degradation of Methyl Orange
Authors: Nguyen‐Hong Yen‐Xuan , Luu Thi Viet Ha , Doan Van‐Dat 
Published: March 2024

AbstractThis work presents a green route to synthesize single phase Ce‐doped ZnO nanoparticles using Hedyotis capitellata leaf extract (HC‐Ce@ZnO) as an effective reactant. The phase composition and crystalline nature of HC‐Ce@ZnO with various weight% Ce‐doping concentrations were examined by X‐ray diffraction (XRD) method. The organic functional groups that played the key role in the transformation of Zn2+ into ZnO were recognized by Fourier‐transform infrared spectroscopy (FT‐IR). The transmission electron microscopy (TEM) image revealed that HC‐Ce@ZnO nanoparticles were mainly spherical with the diameter of 2‐6 nm. The biosynthesized HC‐Ce@ZnO nanoparticles were then applied for the treatment of methyl orange (MO) using UV‐Vis measurement. It's been found that Ce3+ ions were easily incorporated into ZnO crystal lattice to form single crystals of Ce@ZnO. The optimal 1 %Ce‐doped ZnO nanoparticles can remove 92 % MO within 240 min under irradiation of visible light. The study on photocatalytic degradation kinetics showed that the reaction has pseudo first‐order nature with the rate constant k = 0.0133 min‐1.
A comprehensive review on chromium chemistry along with detection, speciation, extraction and remediation of hexavalent chromium in contemporary science and technology
Authors: Mondal Monohar Hossain , Begum Wasefa , Nasrollahzadeh Mahmoud , Ghorbannezhad Fatemah , Antoniadis Vasileios , Levizou Efi , Saha Bidyut 
Published: March 2024

AbstractThe presence of hexavalent chromium in our environment is a potential mutagenic hazard for the whole animal and plant kingdom including humans. In the last five decades numerous physico‐chemical and bio‐chemical mechanisms have been proposed for the detection of chromium speciation, extraction and remediation of the same from contaminated environmental samples. This present review is dedicated on the discussions of detection of chromium speciation in various environmental samples viz., industrial wastes, workplace particulates, plants, aquatic animals and food samples. Different physical, chemical and biological analytical methods have been presented. Mechanisms of such detection, extraction/remediation techniques are also emphasised. The aim of this article is to comprehend the contemporary advancement in this field that may be applied from lab to industry levels.
Roles of H2O in comparison with H2S in the complexes of thioaldehydes and hydrogen chalcogenides
Authors: Hoang Ngo Vuong , Nhung Ngo Thi Hong , Tri Nguyen Ngoc , An Nguyen Truong , Duong Thuc‐Huy , Trung Nguyen Tien 
Published: March 2024

AbstractTwenty stable geometrical structures of the interactions between RCHS and nH2Z (R = H, F, Cl, Br, CH3; n = 1‐2; Z = O, S) were investigated. Addition of H2O or H2S molecule into the RCHS∙∙∙1H2Z system induces an enhancement of the stability and cooperative capacity of the complexes investigated, in which it is ca. 2 times more stable for adding H2O compared to H2S. The substitution of one H atom in HCHS by both halogen (F, Cl, Br) and CH3 group causes an increase in the larger stability of RCHS∙∙∙H2Z in comparison with HCHS∙∙∙H2Z. The stability of complexes follows the order of H < F ~ Cl ~ Br < CH3 substituted‐derivatives. Strength of hydrogen bonds decreases in the sequence of O–H∙∙∙O > O–H∙∙∙S > S–H∙∙∙S > Csp2–H∙∙∙O > Csp2–H∙∙∙S. Besides, the O/S–H∙∙∙S and O–H∙∙∙O red‐shifting hydrogen bonds are mainly governed by an increase in the population of the σ*(Csp2−H) and σ*(O/S−H) orbitals. Meanwhile, the Csp2–H blue shift in Csp2–H∙∙∙O/S hydrogen bonds are determined by both the decrease in the electron density of the σ*(Csp2−H) orbitals and the lowering in s‐character percentage of Csp2 in Csp2‐H bonds.
Synthesis and characterization of poly(3‐thiophene acetic acid) upon binding by cationic groups
Authors: Linh Nguyen Ngoc , Thi Tran Minh , Linh Duong Khanh , Huong Vu Thi , Hung Ha Manh , Oanh Doan Thi Yen , Trung Vu Quoc 
Published: March 2024

AbstractStructure, surface properties and morphology of a regioirregular conjugated poly(3‐thiophene acetic acid) (PTAA) and four polyelectrolytes based onPTAAwith various cations were studied by using FT‐IR,1H‐NMR spectroscopy and SEM. The properties ofPTAAand its polyelectrolytes depend on the unique combination of a hydrophobic backbone and hydrophilic ionic side groups. The thermal stability, fluorescence and conductivity properties were investigated. These polymers exhibited fluorescence emissions at about 565 nm characterized for the π‐conjugated polythiophene. Undoped polymers have a better conductivity than previous polymers.
Antioxidant and Anticancer Activities of Manilkara zapota and Lansium domesticum Leaves Coupled with Metabolomics analysis using Molecular Networking
Authors: Ramos Angelica , Alvarez Michael Russelle , Delica Kimberly , Moreno Patrick Gabriel , Abogado Rowell , Grijaldo Sheryl Joyce , de Juan Florence , Deniega Froila Marie , Basingan Manolo , Radivas Cherry Mae , Heralde Francisco , Completo Gladys Cherisse , Padolina Isagani , Nacario Ruel 
Published: March 2024

AbstractSeveral natural products are known to have anticancer activity. This study explores the potential use of different extracts of Lansium domesticum and Manilkara zapota leaves as an anticancer drug by testing its anti‐oxidative and cytotoxic properties. Furthermore, metabolomics of these plant extracts was performed to characterize them. Leaves of M. zapota and L. domesticum were air‐dried for three days and then sequentially extracted with hexane, ethyl acetate, and methanol. A portion of each leaf extract was subjected to clean‐up procedure by solid‐phase extraction using polyamide resins to remove tannins and liquid‐liquid extraction using hexane to remove chlorophyll. The resulting leaf extracts were screened for antioxidant and anticancer activities. The DPPH assay for antioxidant activity showed that the crude methanol extract of M. zapota had the highest total antioxidant activity of 3.523 ± 0.382 mmol Trolox equivalents/g. The MTT assay for measuring anticancer activity against human lung adenocarcinoma cells gave the highest percent growth inhibition (70 ± 1 %) for the crude hexane extract of L. domesticum. A decrease in antioxidant and anticancer activities was observed for the extracts after the clean‐up procedure. Phytochemical tests and LC‐MS/MS metabolomics using GNPS suggest that the methanol extract of M. zapota contains flavonoids, steroids, sugars, anthraquinones, anthrones, coumarins, phenols, and tannins. In contrast, the hexane extract of L. domesticum contains flavonoids, steroids, sugars, anthraquinones, indoles, triterpenes, and sterols. The extracts of both M. zapota and L. domesticum serve as promising antioxidant and anticancer agents. Metabolite networking using mass spectrometry shows the phytochemical content of these extracts.
Investigations into the electronic properties of lorlatinib, an anti‐cancerous drug using DFT, wavefunction analysis and MD simulations
Authors: Al‐Otaibi Jamelah S. , Mary Y. Sheena , Mary Y. Shyma , Thirunavukkarasu M. 
Published: March 2024

AbstractLung cancer is a kind of cancer with high morbidity and mortality rate, making it one of the most dangerous tumors to humanity's health and existence. Wavefunction dependent reactivity analysis, atom in molecule (AIM) and molecular dynamics (MD) simulations of lorlatinib (LTB) are reported in the present work. Electrophilicity index predicts the biological activity. The bond ellipticity describes the anisotropy of the curvature of electron density and its maximum value is at C15‐H32. Chemical environments, N8 = C26‐N7, C18 = C30 ≡ N9, and C15 = C14‐C13 are found to be highest delocalization regions. The complexes were stable throughout the simulation and amino acids involved in bringing the overall structural deviation are explored.
Determination of tetracycline residue in pork by differential pulse voltammetry using activated glassy carbon electrode
Authors: Huong Nguyen Thu , Hien Nguyen Thi Minh , Thuy Tran Thi Diem , Ai Nguyen Thi Ngoc , Anh Le Diep Quoc 
Published: March 2024

AbstractA simple and environment‐friendly electrochemical method using activated glassy carbon electrodes (aGCE) for monitoring the residues of tetracycline in pork samples was developed. A two‐step pretreatment procedure was established for activating the glassy carbon electrode surface, including mechanical polishing and electrochemical pretreatment. In the supporting electrolyte solution of 0.2 M sodium sulfate (at pH 2.5), the electrochemical response of TC was characterized by two irreversible oxidation peaks at +0.95 V and +1.05 V vs. saturated calomel electrode. The differential pulse voltammetry (DPV) current density response of aGCE for TC exhibited two distinct linear response ranges of 2.0×10‐6÷1.6×10‐5 M and 1.6×10‐5÷8.3×10‐5 M. The limit of detection and the limit of quantitative was 0.23×10‐6 M and 0.77×10‐6 M, respectively. Liquid‐liquid extraction has been applied for the determination of TC residues in pork samples sold in the market of Ho Chi Minh City, Vietnam, with the percentage recoveries of TC varying from 80.1 % to 88.0 % (n = 5). The obtained results of the introduced electrochemical method were in good agreement with the results of high‐performance liquid chromatography‐mass spectrometry (HPLC‐MS/MS).
Synthesis of some pyrrolidine‐2,5‐dione derivatives with biological activity against Gram‐negative bacteria
Authors: Lauro Figueroa‐Valverde , Francisco Díaz‐Cedillo , Marcela Rosas‐Nexticapa , Maria López‐Ramos , Virginia Mateu‐Armad Maria , Magdalena Alvarez‐Ramirez , Tomas Lopez‐Gutierrez 
Published: March 2024

AbstractThere are several methods for the preparation of pyrrolidine‐2,5‐dione analogs, however, some protocols use some reagents which require special conditions such as different pH or higher‐temperatures. The aim of this investigation was to prepare some pyrrolidine‐2,5‐dione derivatives (compounds 4 to 8) from N‐hydroxysuccinimide using some chemical tools to evaluate their biological activity against some bacteria strains. Chemical structure was confirmed with both 1H and 13C NMR spectroscopic techniques. Besides, the effects produced by 4 to 8 on both Gram‐negative and Gram‐positive bacteria was evaluated using minimum inhibitory concentration method. The results indicate that protocols used for synthesis of pyrrolidine‐2,5‐dione analogs do not require special conditions. Other data displayed those compounds 6 to 8 decreased the growth Gram‐negative bacteria compared with 4 and 5. In conclusion, this research is reported a facile method for the synthesis of pyrrolidine‐2,5‐dione derivatives which could be good candidates as antibacterial compounds.
Fabrication of metal loaded activated carbon by carbothermal functionalization of agriculture waste via ultrasonic‐assisted technique for dye adsorption
Authors: Trung Nguyen Duc , Minh Tran Thi , Khanh Dang Quoc , Tue Nguyen Ngoc 
Published: March 2024

AbstractThis research utilized Acacia crassicarpa bark activated carbon and copper‐loaded activated carbon to generate a low‐price adsorbent material. The ACAC‐6 was created via going through multiple carbonization and chemical procedures. Cu‐ACAC‐6 was made by impregnating ACAC‐6 with copper ions. The produced substance was characterized analytically. The loading of cupric nitrate onto activated carbon was successful. Both ACAC‐6 and Cu‐ACAC‐6 were then investigated in a batch adsorption system under ideal experimental circumstances, such as initial concentration, temperature, and adsorbent mass. Adsorption follows a pseudo‐first‐order model with R2 = 0.9802. The Langmuir isotherm model has been found to be the best correlation model in fitting with the data. The copper loaded activated carbon show a betterment in processing the two dyes. The Langmuir isotherm projected maximum adsorption capacities for Cu‐ACAC‐6 materials of 47.39 mg/g for MO and 60.96 mg/g for MB, which is greater than that of ACAC‐6.
PDMS – Coated pomelo peel carbon aerogel: Synthesis, characterization, and oil removal application
Authors: Phat La Nam , Tu Phan Minh , Lin Tong Hoang , Buu Ton That , Tram Trinh Dinh Thao , Son Tran Thanh , Tien Dao Xuan , Tuyen Nguyen Ngoc Kim , Son Nguyen Truong , Oanh Doan Thi Yen , Phong Mai Thanh , Hieu Nguyen Huu 
Published: March 2024

AbstractRaw pomelo peel (RPP) has been widely reported as a potential eco‐friendly adsorbent due to its porous structure. In this work, pomelo peel‐derived carbon aerogel (PCA) was synthesized by approaching simple methods: Hydrothermal treatment and freeze‐drying technique. The obtained PCA from RPP exhibits an abundance of honeycomb‐like open porous structure, ultralight density of 0.03 g/cm3, and porosity of 99.23 %. To enhance the hydrophobicity and selectivity for removal of oil in water, PCA was coated with Poly(dimethylsiloxane) (PDMS) by facile dip‐coating method. The as‐prepared hydrophobic PDMS‐coated pomelo peel carbon aerogel (PDMS/PCA) exhibits the water resistance ability via the water contact angle of 101.6 o and good adsorption capacity of 11.672 and 7.691 g/g for used cooking and lubricating oils, respectively. Furthermore, the pseudo‐first‐order and pseudo‐second‐order models were approached to predict the adsorption behavior of PDMS/PCA for both used cooking and lubricating oils. The obtained results illustrate the potential application of RPP for synthesizing eco‐friendly and low‐cost adsorbents for the removal of oil in water.
Facile fabrication of nanocomposites of nickel hydroxide and copper oxide for high performance asymmetric supercapacitors
Authors: Hang Le Thi Thu , Thuy Hoang Thi Bich 
Published: March 2024

AbstractNowadays, supercapacitors have been among popular electrochemical energy storage devices in modern life. Plenty of active materials have been investigated and developed to meet the increasing demands for high‐performance supercapacitors. In this study, we introduce a facile chemical synthesis route in combination with a subsequent calcination process to fabricate the oxide/hydroxide composites of nickel (Ni) and copper (Cu) as active materials for high‐performance asymmetric supercapacitors. Effects of the composition and calcination temperatures on the electrochemical performance of supercapacitors have been investigated systematically. The optimum composite was the sample calcinated at 200 °C and containing nickel hydroxide and copper oxide with a molar Ni/Cu ratio of 1:1. At a specific current of 1 A.g‐1 the composite electrode could offer a high specific capacitance of 684.2 F.g‐1. In addition, at the higher specific current of 3 A.g‐1 the electrode supplied a relatively high specific capacitance of 526.3 F.g‐1 for the first cycle. After long‐term test of 1000 cycles of charge‐discharge, the electrode maintained 91.7 % of the initial specific capacitance. This suggests the high application potential of synthesized optimum composite for supercapacitors.
High activity and stability of nano‐nickel catalyst based on LaNiO3 perovskite for methane bireforming
Authors: Tri Nguyen , Anh Nguyen Phung , Long Do Ba , Cuong Hoang Tien , Van Nguyen Thi Thuy , Loc Luu Cam 
Published: March 2024

AbstractIn this study, a nano‐nickel Ni0 catalyst for bireforming of methane was in‐situ synthesized from the sol‐gel fabricating LaNiO3 perovskite. The various physico‐chemical methods such as powder X‐ray diffraction (XRD), energy‐dispersive X‐ray spectroscopy (EDS), H2 temperature‐programmed reduction (H2‐TPR), scanning electron microscopy (SEM), and CO2 temperature‐programmed desorption (CO2‐TPD) were used for characterization of the obtained samples. The coke accumulation was investigated via the temperature‐programmed oxidation (TPO) method. The results confirmed the formation of both LaNiO3 perovskite structure and a small amount of NiO with high crystallinity. H2‐TPR profiles and XRD patterns showed that the highly dispersed nanocrystals Ni0 on La2O3 catalysts were formed by in‐situ reduction of LaNiO3 at 800°C for as short as 1 hour or more. The crystal sizes of Ni0 and La2O3 crystals are in the range of 17‐18 nm and 18‐19 nm, respectively. The activity of the catalysts was studied in bireforming of methane by the micro‐flow method in a temperature range of 550‐800°C. LaNiO3‐based catalyst showed excellent performance for methane bireforming reaction. Of which, LaNiO3 sample calcined at 800°C for 1.5 hours and reduced at 800°C for 1.5 hours showed the highest activity when it reached the CH4 conversion of 87% and abnormally high CO2 conversion, reaching 97 % at 700°C and approximately 100 % at 800°C with an ideal H2/CO ratio of approximately 2. At 800°C, the activity of the most outstanding catalyst remained stable for 100 hrs thanks to the high sintering resistance of excellent dispersion of Ni in LaNiO3 lattice and high coke tolerance of the catalyst. The catalytic activity remained stable even when the amount of inert γ‐carbon reached 8.58 mgC/gcat.
Novelty of glycoside surfactant derivatives for sustainable development: A new perspective
Authors: Balamurugan Sumithra , Lakshmanan Pandian , Piramuthu Lakshminarayanan , Geetha Das 
Published: March 2024

AbstractSustainable growth for better survival on our mother earth has given an impetus to researchers to develop eco‐friendly, green, high‐performance, cost‐effective materials. In this regard, APG and its derivatives are considered to be very promising chemical moieties in the area of surfactants and detergents. It is all because of their special properties viz, their synergism with other co‐surfactant molecules, low irritation, high foaming, and excellent biodegradation aspects. It makes many researchers do some quality work and study to explore their further goodness for better ecology. A broad range of alkyl polyglucoside derivatives can be obtained by nucleophilic substitution. Among the various derivatives of alkyl polyglucoside, the anionic alkyl polyglycoside esters (AGEs) and AGE‐nonionic surfactant mixtures can able to increase wettability, and it may increase mineral content in soils. The phosphate alkyl polyglucosides show good performance in detergency and better wetting properties with good biodegradability. The sulfonated alkyl polyglucosides are a good alternative to nonylphenol ethoxylate and exhibit superior cleaning of edible oil.
The extent of reaction traced by determination ofN2content for synthesised cationic biodegradable polymer flocculant
Authors: Shah Nimish , Saiyad Mamta 
Published: March 2024

AbstractBiodegradable “green” and safe substitutes to minimize environmental and health risks are drawing extensive attention for research interest. This research aims to create a water‐soluble cationic starch‐grafted biodegradable polymer that can be used as a flocculant. As polymers are strong molecules that carry charges, they are effective flocculants. Saturated polymer chains do not change the pH value on adding to wastewater. The reactive groups of the starch, i.e., hydroxyls, form a complex with cations present in the reagent. According to the proposed strategy outlined in the research, the mechanism of free radical graft copolymerization of ethyl monomers onto starch should proceed as expected. In presence of molecular nitrogen, H+may be replaced by reactive group R, i.e., CH2CH2N (Et3) (triethylamine) in a highly alkaline medium. During the work, it was observed that starch‐based flocculant exhibits a high degree of cationic charge. Developed cationic flocculant performs well in a liquid dispersion form, is fast‐acting and effective, and is suitable for treating industrial wastewater. It combines low sludge formation with cost‐effectiveness. The paper will discuss important practical considerations to increase the %N2by changing the reaction parameters of the polymer produced and its effect on flocculation efficiency.