Publications
Materials alternative recommender using machine learning based on COSMO-SAC
Apr 26, 2024Journal Chemical Review and Letters
Publisher Eurasian Science Society
DOI https://doi.org/10.22034/crl.2024.447155.1305
Issue 2
Volume 7
Finding alternative materials and solvents in a chemistry lab or the process of designing would be a time-consuming matter. The activity coefficient is one of the most important thermodynamic properties that could be used for this purpose. COSMO-SAC modeling is a reliable method to determine the activity coefficient of the mixtures and is used to find alternatives to the organic materials in the present study. A dataset of 96 organic molecules’ activity coefficients in the different solvents (water, ethanol, methanol, toluene, and benzene) mixtures have been obtained in full range composition with COSMO-SAC. The created database has been merged with the FreeSolv dataset to extend the diversity of the properties to enrich the dataset for machine learning training. Unsupervised machine learning methods (clustering) including centroid-based and density-based clustering methods have been conducted to introduce the best alternatives for the studied 96 organic materials. Proper pre-processing for these methods has been utilized to evaluate the optimum parameters of the clustering methods including the elbow method for centroid-based clustering and k-nearest neighbors for the density-based clustering. The centroid-based clustering methods recommend a different variety of materials based on the cluster numbers and sorting the alternatives based on the nearest properties. However, the density-based method works with the optimum distance and the number of the k-nearest neighbors that were 0.08 and 7, respectively for the created dataset. Its results are exclusive and show that the clustering could be used to isolate the clusters based on the chemical families which were 5 clusters and 12 out layers. The out layers are important since no alternatives have been introduced for them in the trained dataset and should be considered as unique materials. The density-based clustering results were more promising using COSMO-SAC data for organic materials alternative recommender.
Chemical Fixation of CO2 with 2-Aminobenzenethiols into Benzothiazol(on)es: A Review of Recent Updates
Mar 2, 2024Journal Chemical Review and Letters
Publisher Eurasian Science Society
DOI 10.22034/crl.2024.443045.1296
Issue 2
Volume 7
This paper presents an update review on recent advances and developments in chemical fixation of CO2 with 2-aminobenzenethiols into benzothiazol(on)es. For clarity, the review is divided into two main sections. The first section is a discussion of the synthesis of benzothiazole derivatives via cyclization of 2-aminobenzenethiols with CO2, while the second consists of an overview of cyclocarbonylation of 2-aminobenzenethiols utilizing CO2 for the synthesis of benzothiazolone derivatives.
Isotherms, kinetics and thermodynamic mechanism of methylene blue dye adsorption on synthesized activated carbon
Feb 27, 2024DOI 10.1038/s41598-024-55385-
Issue 1
Volume 14
A comprehensive review on biogenic synthesis of bimetallic nanoparticles and their application as catalytic reduction of 4-nitrophenol
Feb 9, 2024Journal Chemical Papers
Publisher Springer
DOI https://doi.org/10.1007/s11696-024-03323-7
Issue 14
Volume 78
The synthesis of a number of bimetallic nanoparticles has been carried out in the past few years for commercial scale applications to promote environmental sustainability. This has been possible as the bimetallic nanoparticles possess harmonized physical and chemical properties. As compared to monometallic catalysts, these bimetallic nanoparticles displayed improved catalytic activity which may be due to the synergistic bonding among constituents and additional degrees of freedom. Furthermore, the manifestation of two different metals in bimetallic catalysts acts as a dynamic center and provides a favorable environment for the reactants to accelerate the reaction. The present review outlines a variety of procedures for the synthesis of bimetallic nanoparticles. A comparison has also been made between biosynthesis and other conventional methods of preparation. In addition, application of these bimetallic nanoparticles for removal of hazardous organic pollutant, viz. 4-nitrophenol, has also been explored. This review aims at providing the researchers, a comprehensive outline of recent developments in this discipline.
Recent investigations in synthesis of α-hydroxycarboxylic acids by reductive carboxylation of aldehydes with CO2 (microreview)
Jan 24, 2024Journal Chemical Review and Letters
Publisher Eurasian Science Society
DOI https://doi.org/10.22034/crl.2024.431476.1273
Issue 2
Volume 7
Carbon dioxide (CO2) is a plentiful, nontoxic, nonflammable, renewable C1 feedstock and the major component of greenhouse gases, thereby the research for sustainable and efficient conversion of this waste gas into valuable chemicals has received great attention in recent years. The catalytic reaction between aldehydes and CO2 is a novel and attractive pathway for CO2-utilization as it can lead to the formation of highly important α-hydroxycarboxylic acids with ideal atom economy. This review discusses the advancements made within this research topic with the hope of promoting future research in the field of CO2-utilization.
Reductive coupling of nitro compounds with boronic acid derivatives: an overview
Nov 13, 2023Journal Royal Society of Chemistry
Publisher Royal Society of Chemistry
DOI https://doi.org/10.1039/D3RA05100E
Issue 47
Volume 13
The purpose of this review is to summarize the current literature on reductive C–N coupling of nitro compounds and boronic acids, with special emphasis on the mechanistic features of the reactions. The metal-catalyzed reactions are discussed first. This is followed by electro-synthesis and organophosphorus-catalyzed reactions. Finally, the available examples of catalyst-free reactions will be covered at the end of this review.
Methods for hydrosulfonylation of alkenes
Nov 8, 2023Journal Journal of Sulfur Chemistry
Publisher Taylor & Francis
DOI https://doi.org/10.1080/17415993.2023.2278602
Issue 3
Volume 45
Hydrofunctionalization is one of the most important transformation reactions of alkenes which allows for rapid increase in molecular complexity by installing functional groups across the carbon–carbon double bonds. In this context, over the past few years, the experimental synthesis of biologically important aliphatic sulfones through the hydrosulfonylation of olefinic double bonds has attracted tremendous attention due to its straightforward manner with high atom- and step-economy, and also easily accessible starting materials. The aim of the present paper is to perform a review of recent advances made on this research topic, with special emphasis on the mechanistic aspect of the reactions.
DFT Investigation of structure, stability, NBO charge on Titanium—Nitrogen nanoheterofullerenes evolved from a small nanocage
Oct 26, 2023Journal Chemical Review and Letters
Publisher Eurasian Science Society
DOI https://doi.org/10.22034/crl.2023.392371.1223
Issue 3
Volume 6
In this DFT approach, we are performed geometrically and electronically properties of Ti—N nanoheterocages developed from C20 fullerene with the molecular formula of C20-2nTinNn (n = 1-8), at B3LYP/6-311++G**, M062X/6-311++G**, B3PW91/6-311++G**, and B3LYP/AUG-cc-pVTZ levels of theory. Based on the vibrational frequency analysis, except for C4Ti8N8 structure, others are real minima and none deform as segregated open cage. Substituted doping C20 to its C20-2nTinNn derivatives are caused different ΔEHOMO-LUMO values and conductivity, so that there is no uniformity between the ΔEHOMO-LUMO and n (number of substituting Ti―N units) and C18Ti1N1 is found as the best insulated nanoheterofullerene, while C12Ti4N4 is considered as the strongest conductive nanocage. The results show good reliability among polarizability, and ionization potential with n. Thermodynamic stability and aromaticity (NICS values at cages centers) decreases as n increases. As such, the strong ring current in C18Ti1N1 becomes weak in other nanostructures studied under work because the pπ electrons are slightly shifted from Ti to N (and C) atoms also portions of valence electrons keep on localized over the N (and C) nuclei. Accordingly, on account of lack of N—N bonds and dispersion of eight Ti—N bonds in the symmetrical positions of cage, the C4Ti8N8 species conserves the cage structure, showing the lowest dipole moment of 0.00 Debye and the lowest positive charge on Ti atoms (+0.526). Considering the least absolute value of hydrogen adsorption energy │−18.9 kcal/mol│ and the highest positive charge on titanium heteroatom of C18Ti1N1 (+1.269), it seems that C18Ti1N1 is the best candidate for hydrogen storage.
The effect of Cl encapsulation and hydrogenation process on the performance of ZnO nanocluster as an anode in Na-ion batteries
Oct 5, 2023Journal Journal of Physics and Chemistry of Solids
Publisher Elsevier
DOI https://doi.org/10.1016/j.jpcs.2023.111481
Issue 2024 january
Volume 184
Density functional theory (DFT) computations are performed for probing the application of a Zn12O12 nanocage as well as its geometrically engineered forms as an anode material in Na-ion batteries (NIBs). The performance of the pure Zn12O12 nanocage was low and its cell voltage (Vcell) was approximately 1.06 V. Therefore, in order to enhance the performance, two methods were projected, namely encapsulation of an anion inside the nanocage and hydrogenation of Zn atoms of the cage. The second method was unsuccessful since it demonstrated a negative Vcell, which was due to the fact that interaction between the atomic Na and the hydrogenated nanocage was stronger than the cationic Na. However, the encapsulation of a chloride inside the Zn12O12 nanocage led to a dramatic increase in the Vcell from 1.06 to 2.96 V, which was greater than the Vcell anticipated for carbon nano-tubes and C24 fullerene.
Hybridization and Characterization of a Deep Eutectic Solvent Molecularly Imprinted Polymer Membrane for the Removal of Bisphenol A
Sep 24, 2023Journal Malaysian Journal of Chemistry
Publisher Malaysian Institute of Chemistry
DOI https://doi.org/10.55373/mjchem.v25i4.232
Issue 4
Volume 25
A deep eutectic solvent molecularly imprinted polymer (DES-MIP) was synthesized via bulk polymerization using bisphenol A (BPA) as the template, DES as the monomer, ethylene glycol dimethyl acrylate (EGDMA) as the cross-linker, and benzoyl peroxide (BPO) as the initiator. A hybridized deep eutectic solvent molecular-imprinted polymer membrane (HDES-MIP) was produced by hybridizing cellulose acetate (CA) with a previously prepared DES-MIP. Fourier transform infrared spectroscopy (FTIR) and scanning electron microscopy (SEM) were used to analyze the fundamental functional groups and morphology of the synthesized membrane. Kinetic and isotherm analyses of the HDES-MIP membrane revealed that the data corresponded well with pseudo-second-order kinetic (R2 = 0.9986) and Langmuir isotherm models (R2 = 0.9983). The maximum adsorption capacity was observed at pH 8. A thermodynamic study of the HDES-MIP membrane showed that the adsorption of BPA was exothermic and spontaneous. The development of a hybridized deep eutectic solvent molecular-imprinted polymer membrane (HDES-MIP) offers significant potential for the effective and environment-friendly removal of bisphenol A (BPA), emphasizing the importance of this research in addressing pollution concerns and advancing sustainable materials.
Identification CH3F and CH3Cl molecules by the beryllium oxide nanocluster in presence of environmental gases: Electronic study via DFT
Aug 21, 2023Journal Inorganic Chemistry Communications
Publisher Elsevier
DOI https://doi.org/10.1016/j.inoche.2023.111264
Issue 2023
Volume 156
This paper implemented density functional theory (DFT) analysis to examine the adsorption of CH3Cl (chloromethane) CH3F (fluoromethane), O2, and N2 onto BeO nanocluster (BeONCs). The interactions of CH3F, O2, and N2 with BeONC were found to be poor. Hence, BeONCs could not be used for the detection of CH3F, O2, and N2. However, CH3Cl significantly raised the reactivity and sensitivity of sheets. The adsorption of CH3Cl diminished the HOMO-LUMO gap of the nanotube by nearly 38.6% (from 7.01 to 4.28 eV). This substantially enhanced electrical conductivity. Thus, a large conductivity variation could be transformed into electronic signals. This implies that BeONC can be a promising detector of CH3Cl. Furthermore, the BeONC work function underwent a large decrease during the adsorption. Hence, it can be said that BeONC may serve as an Φ-type detector of CH3Cl in the mixture of the aforementioned gases. The BeONC desorption recovery time was obtained to be short (16.1 s).
Oxidative Decarboxylation of Arylacetic Acids: Novel Approach to the Synthesis of Aryl Aldehydes and Ketones
Aug 10, 2023Journal Chemical Review and Letters
Publisher Eurasian Science Society
DOI https://doi.org/10.22034/crl.2023.390701.1214
Issue 2
Volume 6
Oxidation and decarboxylation are among the most important processes in organic synthesis. The combination of these two fundamental processes provides a novel synthetic strategy, that is, oxidative decarboxylation. Over the past few years, considerable attention has been focused on such an attractive research arena. This review offers an overview of the utility of oxidative decarboxylation in the synthesis of various aryl aldehydes and ketones from the corresponding arylacetic acids. The review is divided into three major sections. The first section focuses exclusively on metal-catalyzed reactions. The second section will discuss metal-free approaches. The third will cover photoredox-catalyzed decarboxylative oxidations. Literature has been surveyed from the year 1980 to 2022.
Prediction of hydration enthalpy of low molecular weight organic molecules with machine learning regression based on COSMO-SAC
Jun 25, 2023Journal Chemical Review and Letters
Publisher Eurasian Science Society
DOI https://doi.org/10.22034/crl.2023.399189.1225
Issue 1
Volume 6
COSMO-SAC modeling is a reliable method to determine the activity coefficient of the mixtures and is used to predict low molecular weight organic materials hydration enthalpy. A dataset of 96 organic molecules’ activity coefficients in the different solvents (water, ethanol, methanol, toluene, and benzene) mixtures have been obtained in full range composition with COSMO-SAC. The created database has been merged with the FreeSolv dataset to include the hydration enthalpy of these materials as input of machine learning training besides the Van der Waals diameter, other important molecular descriptive. The support vector regressor, random forest regressor, and gradient boosting decision tree regressor have been used for data training and prediction of hydration enthalpy of the organic and pharmaceutical materials. Variation of training and testing rates is most effective parameter in the prediction of enthalpy of hydration. The random forest regression is the most accurate method in the prediction of the enthalpy of hydration with 1.5 % RMSD with a train: test ratio of 0.25:0.75 between the studied methods.
Hydrazinosulfonylation of aryl electrophiles: a straightforward approach for the synthesis of aryl N-aminosulfonamides
Jun 20, 2023Journal Royal Society of Chemistry
Publisher Royal Society of Chemistry
DOI https://doi.org/10.1039/D3RA03123C
Issue 27
Volume 13
In recent years, the direct hydrazinosulfonylation of aryl electrophiles with SO2 and hydrazines has emerged as an efficient and versatile method for the synthesis of aryl N-aminosulfonamides. This method has the advantages of being operationally simple and requiring only readily available starting materials. This review article is an attempt to survey literature describing the preparation of aryl N-aminosulfonamides through the direct hydrazinosulfonylation of aryl electrophiles with SO2 and hydrazines, with special attention paid to the mechanistic features of the reactions. It can be used as a guide for chemists to apply the best hydrazinosulfonylation conditions in their work or serve as inspiration for future research related to the topic.