Field Of Green Chemistry Research Articles

Design, Synthesis and in Silico Studies of New 2-MethylQuinazolin-4(3H)- Ones Derivatives

The concept of the green chemistry consists in the development of an environmentally friendly approach for organic synthesis using ecological and efficient protocols. In order to develop a methodology that could fit into the green chemistry field, for the synthesis of new quinazolin-4(3H)-ones derivatives via benzoxazinone, the choice was made on the use of both as catalysts, known for their efficiency, and microwave irradiations for time saving.The quinazolinone core and its derivatives form an important class of compounds, as they are present in a large family of products with broad biological activities. They generally display useful therapeutic and pharmacological properties such as anti-inflammatory, anti-convulsant, antihypertensive and antimalarial activity.The derivatives of the 2-metylquinazolin-4(3H)-ones 3a-d series was synthesized from 2- methyl benzoxazin-4(3H)-one 1 and aniline in the presence of H3PW12O40 (PW12) under microwave irradiation and solvent free conditions. The compound structures were established using IR, 1H-NMR, 13C-NMR and mass spectroscopy. The toxicity of the hydrazone derivatives was studied through ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) simulations using ADMET Lab 2.0 server.

Quantum mechanical investigation of the choline chloride/carboxylic acid deep eutectic solvents

Deep eutectic solvents (DES) have received substantial applications and development in the field of green chemistry during the last decade. Using computational density functional theory (DFT), DESs composed of Choline Chloride (ChCl), as the hydrogen bond acceptor (HBA), and six carboxylic acids (CA) including Glycolic acid (Gly), Glutaric acid (Glu), Oxalic acid (Oxa), Lactic acid (La), Itaconic acid (Ita), and Levulinic acid (Lev), as the hydrogen bond donner (HBD), were investigated. Geometry optimization and vibrational frequency assignment were performed by applying three DFT functionals, i.e., B3LYP-D3(BJ), M06-2X, and ωB97XD in combination with Pople’s 6-311+g(d,p) basis set. Then, using of the QTAIM, NBO, and the NCI analyses, different sorts of interactions have been evaluated to indicate the most stable structure between ChCl and various CAs, and the hydrogen bonding in the studied DESs. The results confirm that the Cl ion in choline chloride created a strong hydrogen-bond with HBDs, and the mixed ionic-covalent interaction is the main interaction in construction of the DESs of ChCl with the studied carboxylic acids.

Influence of Al-clustering in the catalytic activity of layered double hydroxides for the Baeyer-Villiger oxidation

The utilization of efficient and environmentally friendly heterogeneous catalysts in the Baeyer-Villiger (BV) reaction gained significant importance in the field of green chemistry. In this study, the catalytic properties of magnesium-aluminium hydrotalcite in the BV oxidation of cyclic ketones using H2O2 were investigated. The research focused on the influence of two different synthetic routes on the clustering of aluminium centers and its impact on catalytic activity in the Baeyer-Villiger reaction. Surprisingly, the catalyst with a high degree of aluminium clustering exhibited superior performance compared to the ordered aluminium solid. Moreover, the most active catalyst displayed sustained activity even after three successive reaction cycles. This study presented the first report on the influence of trivalent metals in the BV reaction, thus opening up a new avenue for further exploration of such catalysts in the context of Baeyer-Villiger oxidation.

Evaluating Molecular Complexity with Open-Source Machine Learning Approaches to Predict Process Mass Intensity.

The application of green chemistry is critical for cultivating environmental responsibility and sustainable practices in pharmaceutical manufacturing. Process mass intensity (PMI) is a key metric that quantifies the resource efficiency of a manufacturing process, but determining what constitutes a successful PMI of a specific molecule is challenging. A recent approach correlated molecular features to a crowdsourced definition of molecular complexity to determine PMI targets. While recent machine learning tools show promise in predicting molecular complexity, a more extensive application could significantly optimize manufacturing processes. To this end, we refine and expand upon the SMART-PMI tool by Sheridan et al. to create an open-source model and application. Our solution emphasizes explainability and parsimony to facilitate a nuanced understanding of prediction and ensure informed decision-making. The resulting model uses four descriptors-the heteroatom count, stereocenter count, unique topological torsion, and connectivity index chi4n-to compute molecular complexity with a comparable 82.6% predictive accuracy and 0.349 RMSE. We develop a corresponding app that takes in structured data files (SDF) to rapidly quantify molecular complexity and provide a PMI target that can be used to drive process development activities. By integrating machine learning explainability and open-source accessibility, we provide flexible tools to advance the field of green chemistry and sustainable pharmaceutical manufacturing.

Visible Light-Driven Hydrogen Evolution Catalysis by Heteroleptic Ni(II) Complexes with Chelating Nitrogen Ligands: Probing Ligand Substituent Position and Photosensitizer Effects

This study aims to advance the field of green chemistry and catalysis by exploring alternatives to conventional non-renewable energy sources. Emphasis is placed on hydrogen as a potential fuel, with a focus on the catalytic properties of Ni(II) complexes when coordinated with o-phenylenediamine and diimine ligands. We report the synthesis and comprehensive characterization, with various physical and spectroscopic techniques, of three heteroleptic Ni(II) complexes: [Ni(1,10-phenanthroline)(o-phenylene diamine)] (1), [Ni(2,2-dimethyl-2,2-bipyridine)(o-phenylene diamine)] (2), and [Ni(5,5-dimethyl-2,2-bipyridine)(o-phenylene diamine)] (3). The catalytic activity of these complexes for hydrogen evolution was assessed through photochemical studies utilizing visible light irradiation. Two distinct photosensitizers, fluorescein and quantum dots, were examined under diverse conditions. Additionally, their electrocatalytic behavior was investigated to elucidate the hydrogen evolution reaction (HER) mechanism, revealing a combined proton-coupled electron transfer (PCET)/electron-coupled proton transfer (ECPT) mechanism attributed to the chemical nature of the diamine ligand. The influence of ligand substituent position, ligand chemical nature, and photosensitizer type on catalytic performance was systematically studied. Among the complexes investigated, complex 2 demonstrated superior catalytic performance, achieving a turnover number (TON) of 3357 in photochemical experiments using fluorescein as a photosensitizer. Conversely, complex 1 exhibited the highest TON of 30,066 for HER when quantum dots were employed as the photosensitizer.

Role of ionic liquids in the electrodeposition of metals

Green chemistry techniques have gained significant importance in advancing chemical engineering and processes in the modern era, contributing to the implementation of sustainable development strategies. Ionic liquids (ILs) at room temperature have emerged as versatile solvents in catalysis, separation science, and electrochemistry. Conventional synthesis of ILs typically involves a two-step process using refluxing solvents, which is time-consuming and requires large amounts of organic solvents. This study investigates the synthesis of alkylmethylimidazolium salts by the co-heating of haloalkanes and 1-methylimidazole, highlighting the role of ILs in green chemistry, particularly in the electrodeposition of metals. The objective of this research is to explore the impact of ILs on the electrodeposition process, aiming to develop environmentally friendly and efficient metal deposition methods. The methodology involves the preparation of ILs through a facile and sustainable approach, followed by the characterization of their physicochemical properties. The ILs are then utilized as electrolytes for metal electrodeposition, and the resulting metal films are analyzed for their morphology, structure, and properties. The findings of this study demonstrate the significant influence of ILs on metal electrodeposition. The ILs exhibit excellent solvation properties, facilitating the reduction and deposition of metals with improved control over morphology and structure. Additionally, the ILs offer the advantage of reduced environmental impact compared to traditional organic solvents. The main innovation lies in the application of ILs as green solvents in metal electrodeposition, contributing to the development of sustainable and efficient processes in the field of green chemistry.

Pomegranate seed oil extraction by cold pressing, microwave and ultrasound treatments

AbstractIn this study, pomegranate seed oil was extracted by microwave-assisted extraction, ultrasound-assisted extraction, and cold pressing techniques. Dimethyl succinate was the solvent of microwave and ultrasound-assisted extraction methods. The optimum conditions were determined by using response surface methodology (RSM, Design Expert software version 7.0 and Box-Behnken design). The ultrasound-assisted extraction technique was found to be superior to the microwave-assisted extraction technique in terms of extraction efficiency. The maximum extraction efficiency of microwave-assisted extraction was 22.01% under the optimized conditions (liquid/solid ratio, 5/1; time, 3 min; and microwave power, 300 W). The maximum extraction efficiency obtained by ultrasound-assisted extraction was 26.31% under the optimized conditions (liquid/solid ratio, 10/1; pulse duration/pulse interval ratio, 1; temperature 60 °C; and time, 20 min). The extraction efficiencies were compared at the optimum conditions with hexane, which is the most used solvent for pomegranate seed oil extraction, and the difference was insignificant. The results of this study are very important, especially in the field of green chemistry and chemical engineering.

Metallosalen modified carbon nitride a versatile and reusable catalyst for environmentally friendly aldehyde oxidation

The development of environmentally friendly catalysts for organic transformations is of great importance in the field of green chemistry. Aldehyde oxidation reactions play a crucial role in various industrial processes, including the synthesis of pharmaceuticals, agrochemicals, and fine chemicals. This paper presents the synthesis and evaluation of a new metallosalen carbon nitride catalyst named Co(salen)@g-C3N4. The catalyst was prepared by doping salicylaldehyde onto carbon nitride, and subsequently, incorporating cobalt through Schiff base chemistry. The Co(salen)@g-C3N4 catalyst was characterized using various spectroscopic techniques including Scanning Electron Microscopy (SEM), X-ray Diffraction (XRD), Infrared Spectroscopy (IR), and Thermogravimetric Analysis (TGA). Furthermore, after modification with salicylaldehyde, the carbon nitride component of the catalyst exhibited remarkable yields (74–98%) in oxidizing various aldehyde derivatives (20 examples) to benzoic acid. This oxidation reaction was carried out under mild conditions and resulted in short reaction times (120–300 min). Importantly, the catalyst demonstrated recyclability, as it could be reused for five consecutive runs without any loss of activity. The reusable nature of the catalyst, coupled with its excellent yields in oxidation reactions, makes it a promising and sustainable option for future applications.

Highly active Pd nanoparticles decorated on benzene‐ring doped g‐C3N4 as catalyst in methylene Blue degradation and Cr (VI) ions reduction

The development of simply prepared, highly active and reusable nanocatalysts for methylene blue degradation (MB) or Cr (VI) ions reduction under sunlight conditions in wastewater remains a challenge in the field of green chemistry. Addressed herein is the catalyst of Pd(0) nanoparticles supported on benzene ring doped graphitic carbon nitride (Pd@BD‐g‐C3N4) for MB degradation or Cr (VI) ions reduction under visible light irradiation. Pd@BD‐g‐C3N4 nanocatalyst has been synthesized using the facile wet impregnation–chemical reduction method to boost the catalytic efficiency of BD‐g‐C3N4. The MB degradation or Cr (VI) ions reduction proceeded efficiently in the presence of Pd@BD‐g‐C3N4. Compared with pure BD‐g‐C3N4 in both studies, the hybrid photocatalyst Pd@BD‐g‐C3N4‐exhibited enhanced visible light photoactivity was higher than of pure BD‐g‐C3N4. In addition, in the reusability tests, it was observed that the Pd@BD‐g‐C3N4 photocatalyst has good stability and repeated cycle performance. The electronic and morphologic structure of support material and nanocatalyst were characterized by several techniques such as FT‐IR, DR/UV‐Vis, BET, SEM‐EDX, HR‐TEM, P‐XRD, and XPS analyses.

The Chemistry of Aldehydes and Ketones in the Synthesis of Heterocycles - Historical Reactions with a New and Green Perspective

Abstract: The reactivity of aldehydes and ketones carries great potential for multicomponent heterocyclizations. These reactions are convergent and highly versatile in the development of synthetic methodologies for compound families, displaying variations in substituents in their structures. Therefore, they have been regarded as an important tool in the field of Green Chemistry. Furthermore, they prove to be very useful in studies of biological activity, where small structural modifications can result in significant differences. Many heterocyclizations date back to the mid-19th and early 20th centuries. In this review, we aim to demonstrate, through some of these reactions, their continuously growing potential and improvements concerning synthetic development. Additionally, we present the original studies as reported, enabling us to appreciate the evolution of chemical representations over the years until reaching the standardization we have today.

Pemahaman Mahasiswa tentang Keberlanjutan dalam Kimia: Kajian Pengembangan pada Proyek Green Chemistry

Students who have a strong understanding of concepts, good use of terminology, and the ability to invent environmentally friendly products, they can become effective drivers of change. This will enable them to support Green Chemistry innovations and practices in the future. provides practical experience to students, allows them to use the ideas they learn in real-life situations, and encourages them to show greater concern for environmental sustainability. This survey study took a sample of 28 individuals. Students' understanding of the concept of Green Chemistry is still in the "fairly good" category, with an average of 1.83. However, this is a good result, and their understanding can still be improved with more in-depth learning methods and greater emphasis on this concept in the curriculum. A good understanding of Green Chemistry terminology was positive, with an average of 2.58. This shows that students can communicate well using relevant words in the field of green chemistry; this is crucial for participating in discussions and developing sustainable projects. In addition, students' ability to find environmentally friendly items is quite good, with a mean of 2.36. Improving this ability continuously can help them support more sustainable products and practices in their daily lives.

Predicting the formation of NADES using a transformer-based model

The application of natural deep eutectic solvents (NADES) in the pharmaceutical, agricultural, and food industries represents one of the fastest growing fields of green chemistry, as these mixtures can potentially replace traditional organic solvents. These advances are, however, limited by the development of new NADES which is today, almost exclusively empirically driven and often derivative from known mixtures. To overcome this limitation, we propose the use of a transformer-based machine learning approach. Here, the transformer-based neural network model was first pre-trained to recognize chemical patterns from SMILES representations (unlabeled general chemical data) and then fine-tuned to recognize the patterns in strings that lead to the formation of either stable NADES or simple mixtures of compounds not leading to the formation of stable NADES (binary classification). Because this strategy was adapted from language learning, it allows the use of relatively small datasets and relatively low computational resources. The resulting algorithm is capable of predicting the formation of multiple new stable eutectic mixtures (n = 337) from a general database of natural compounds. More importantly, the system is also able to predict the components and molar ratios needed to render NADES with new molecules (not present in the training database), an aspect that was validated using previously reported NADES as well as by developing multiple novel solvents containing ibuprofen. We believe this strategy has the potential to transform the screening process for NADES as well as the pharmaceutical industry, streamlining the use of bioactive compounds as functional components of liquid formulations, rather than simple solutes.

Recent advances of ring opening of epoxidation of palm oil derived from oleic acid via in situ hydrolysis under moderate temperature

AbstractEpoxidized oleic acid was considered a more sustainable alternative to traditional plasticizers such as phthalates, which have been linked to potential health and environmental hazards. This study aims to synthesize and characterize the formation of dihydroxystearic acid (DHSA) from the ring opening of epoxidized oleic acid. The optimal reaction parameters to produce DHSA were found using sulfuric acid as catalyst in which the maximum relative conversion was reached up to 86%. The detection of hydroxyl group was using Fourier Transform Infrared Spectroscopy. Then, a mathematical model was developed using MATLAB software, and as a result the kinetic model provided a good description of the reaction process, and it could be used to predict the behavior of the reaction under different conditions. Overall, the optimal reaction conditions and the maximum relative conversion of palm oleic acid to oxirane, are important contributions to the field of green chemistry.

Procedural life cycle inventory of chemical products at laboratory and pilot scale: a compendium

Life Cycle Assessment (LCA) is widely acknowledged by academia and industry as a key tool for promoting environmental sustainability within the field of green chemistry. However, certain barriers hinder its...

Advances in equol production: Sustainable strategies for unlocking soy isoflavone benefits

Daidzein is an abundant polyphenol present in soy and other legumes. It accumulates mostly in seed and seed pod during the plant development in response to biotic and abiotic stress. Due to the high consumption of soy and soy derivative food, daidzein is one of the most abundant polyphenols in human and cattle diets. Similar to other phytochemicals, daidzein is not absorbed or metabolized by human cells, but transformed by enzymatic cascades of the gut microbiome. The product of daidzein “fermentation” is equol and related molecules. Equol [7-hydroxy-3-(4'-hydroxyphenyl)-chroman] is considered the most active metabolite of all soybean isoflavones, presenting a high level of antioxidant and estrogenic activity. This bioactive molecule presents estrogen-like activity by specifically binding to 5α-dihydrotestosterone and inhibiting its binding to the androgen receptor. Biotransformation of daidzein into equol requires enzymes that are not widespread along all microbiome taxa but restricted to a relatively small number of enzymes from the family Eggerthellaceae (phylum Actinomycetota, formerly Actinobacteria), strict anaerobes that inhabit the colon of humans and anoxic areas of the intestinal tract of other mammals. The isolation and characterization of equol-producing bacteria from the human gut resulted in the identification of bacterial species that, due to their metabolic capacity, were named Adlercreutzia equolifaciens, Slackia equolifaciens, Slackia isoflavoniconvertens, among others. Combining genomic and biochemical analysis, the puzzle of diadzein biotransformation was decoded. It includes an initial step catalyzed by β-glucosidases, enzymes that are commonly found in the intestinal tract and deglycosylate the natural form of daidzein in the plant, followed by the action of bacterial enzymes daidzein reductase, dihydrodaidzein reductase, tetrahydrodaidzein reductase, and dihydrodaidzein racemase. Undoubtedly, improving daidzein production from soy products or enhancing daidzein biotransformation by the human gut microbiome is of notorious biotechnological and biomedical interest. In addition, the chemistry catalyzed by the equol biosynthetic enzymes is of interest in the green chemistry field. However, the extreme oxygen sensitivity of the microbes and enzymes that participate in these pathways still impose a challenge for translating the knowledge obtained with recombinant enzymes and model organisms into the food industry. In this manuscript we review the process of equol biosynthesis and the effort in synthetic biology for production of equol into industrial or biomedical setups.

Adsorption and activation of small molecules on boron nitride catalysts.

Hexagonal boron nitride possesses a unique layered structure, high specific surface area and similar electronic properties as graphene, which makes it not only a promising catalyst support, but also a highly effective metal-free catalyst in the booming field of green chemistry. Reactions involving small molecules (e.g., oxygen, low carbon alkanes, nitrogen and carbon dioxide) have always been a hot topic in catalytic research, especially associated with the adsorption and activation regime of different forms of small molecules on catalysts. In this review, we have investigated the adsorption of different small molecules and the relevant activation mechanisms of four typical chemical bonds (OO, C-H, NN, CO) on hexagonal boron nitride. Recent progress on approaches adopted to enhance the activation capacity such as doping, defect engineering and heterostructuring are summarized, highlighting the potential applications of nonmetallic hexagonal boron nitride catalysts in various reactions. This comprehensive investigation offers a reference point for the enhanced mechanistic understanding and future design of effective and sustainable catalytic systems based on boron nitride.

Green chemistry approach for synthesis of environmentally sustainable advanced polymeric nanoparticles

The distinctive properties of the Advanced Polymeric nanoparticles (PNPs) have gained substantial attention in several arenas. However, conventional nanoparticle synthesis methods often involve the use of hazardous solvents and energy-intensive processes, which can contribute to environmental concerns. To address these challenges, progressive techniques have emerged, aiming to prepare advanced polymeric nanoparticles in an environmentally sustainable manner for green chemistry applications. Each technique is analyzed in terms of its potential to minimize environmental impact, reduce waste generation, and enhance the sustainability of advanced polymeric nanoparticle synthesis. The article highlights the importance of adopting these progressive techniques to advance the field of green chemistry and promote the development of eco-friendly advanced polymeric nanoparticles for various green chemistry applications. Finally, it discusses the future prospects and challenges in implementing these techniques on an industrial scale, paving the way for more sustainable and eco-conscious practices in advanced nanoparticle synthesis.

From Nature to Innovation: The Uncharted Potential of Natural Deep Eutectic Solvents.

This review discusses the significance of natural deep eutectic solvents (NaDESs) as a promising green extraction technology. It employs the consolidated meta-analytic approach theory methodology, using the Web of Science and Scopus databases to analyze 2091 articles as the basis of the review. This review explores NaDESs by examining their properties, challenges, and limitations. It underscores the broad applications of NaDESs, some of which remain unexplored, with a focus on their roles as solvents and preservatives. NaDESs' connections with nanocarriers and their use in the food, cosmetics, and pharmaceutical sectors are highlighted. This article suggests that biomimicry could inspire researchers to develop technologies that are less harmful to the human body by emulating natural processes. This approach challenges the notion that green science is inferior. This review presents numerous successful studies and applications of NaDESs, concluding that they represent a viable and promising avenue for research in the field of green chemistry.

An overview of sustainable green inhibitors for aluminum in acid media

<abstract> <p>Metal corrosion is a significant and growing area of study in industrial problems, which has found productive research ground in the field of green chemistry. In the last 10 years, green chemistry has been highlighting the importance of safeguarding human as well as the environmental well-being, in an economically advantageous way aiming at keeping away from reducing waste hazardous toxins, and pollutants. The era of metal degradation, commonly faced due to the usage of hazardous chemicals became very relevant and useful in the research area of chemistry. Even though several experiments have been conducted and, several research articles were published on this topic of nature-friendly green and clean inhibitors still there are yet a lot of things to be explored in this field for sustainable eco-friendly existence of human and natural interconnected existence. The main aim of the study is to provide a summary and describe the past authentic research that accounted in the research literature to employ eco-friendly corrosion inhibitors, especially extraction from leaves, stems, seeds, and fruits of the plants for aluminum alloy in acid solutions in the past decade. Weight loss and electrochemical approaches are among the most often utilized methods to measure corrosion rate and to evaluate the effectiveness of green corrosion inhibitors. The relevance of the area prompted the further study, leading to a large number of substances being evaluated.</p> </abstract>

Organic Synthesis under Solvent-free Condition (Green Chemistry): A Mini Literature Review

Solvents are important components in the pharmaceutical and chemical industries, and they are increasingly being used in catalytic reactions. Solvents have a significant influence on the kinetics and thermodynamics of reactions, and they can significantly change product selectivity. Solvents can influence product selectivity, conversion rates, and reaction rates. However, solvents have received a lot of attention in the field of green chemistry. This is due to the large amount of solvent that is frequently used in a process or formulation, particularly during the purification steps. However, neither the solvent nor the active ingredient in a formulation is directly responsible for the reaction product's composition. Because these characteristics have little bearing on how well or quickly the system in which the solvent is applied works, it appears unnecessary to use toxic, combustible, or environmentally hazardous solvents. However, the beneficial properties of the solvent required for the application are strongly linked to these unfortunate side effects of solvent use. Distillation can be used to recover and purify solvents because they are volatile; however, this process can produce unwanted air pollutants and be hazardous to workers during exposure. .