Results in Chemistry最新文献_第8页

Study and characterization of Sterculia foetida (Java olive) activated carbon black Filled composite materials

IF 2.5

Results in Chemistry Pub Date : 2025-01-01 DOI: 10.1016/j.rechem.2024.102003

Srinivasa Rao Pedada , Srinivas Rao Golagani , Manoj Kumar Regulagadda , Anitha Kumari Mosya

{"title":"Study and characterization of Sterculia foetida (Java olive) activated carbon black Filled composite materials","authors":"Srinivasa Rao Pedada , Srinivas Rao Golagani , Manoj Kumar Regulagadda , Anitha Kumari Mosya","doi":"10.1016/j.rechem.2024.102003","DOIUrl":"10.1016/j.rechem.2024.102003","url":null,"abstract":"<div><div>High surface area activated carbon has been prepared from Sterculia Foetida by chemical activation with <em>ortho</em>-phosphoric acid at various temperatures (500–800 °C),weight ratios of <em>ortho</em>-phosphoric acid to sterculia foetida (P/L = 0.5–2.25) and impregnation times (1–48 h).as an activating agent were studied. Activated carbons with well-developed pore sizes were produced at activation temperatures of 500 and 800 °C. The BET surface areas and total pore volumes of the carbons produced at these temperatures are in the range of 1876–2678 m<sup>2</sup>/g and 1.49–1.62 cm<sup>3</sup>/g, respectively. Pore properties of the carbons including the BET surface area, pore volume, pore size distribution, and pore diameter were characterized from N<sub>2</sub> isotherms The Fourier-infrared spectroscopy analysis of the prepared activated carbon has abundant functional groups on the surface. This study also assessed the micro porosity of activated carbon with a mean pore diameter of 0.59 nm using a micropore size distribution curve activated carbons were conducted to Scanning Electron Microscopy (SEM).</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"13 ","pages":"Article 102003"},"PeriodicalIF":2.5,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143168918","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Activated carbon from pencil peel waste for effective removal of cationic crystal violet dye from aqueous solutions

IF 2.5

Results in Chemistry Pub Date : 2025-01-01 DOI: 10.1016/j.rechem.2024.101949

Dilip D. Anuse , Suryakant A. Patil , Ashwini A. Chorumale , Akanksha G. Kolekar , Prachi P. Bote , Laxman S. Walekar , Samadhan P. Pawar

引用次数: 0

Influence of proteinoids on calcium carbonate polymorphs precipitation in supersaturated solutions

IF 2.5

Results in Chemistry Pub Date : 2025-01-01 DOI: 10.1016/j.rechem.2024.101950

Panagiotis Mougkogiannis, Andrew Adamatzky

{"title":"Influence of proteinoids on calcium carbonate polymorphs precipitation in supersaturated solutions","authors":"Panagiotis Mougkogiannis, Andrew Adamatzky","doi":"10.1016/j.rechem.2024.101950","DOIUrl":"10.1016/j.rechem.2024.101950","url":null,"abstract":"<div><div>Proteinoids, or thermal proteins, are amino acid polymers formed at high temperatures by non-biological processes. Pro- teinoids form microspheres in liquids. The microspheres exhibit electrical activity similar to that of neurons. The electrically spiking microspheres are seen as proto-neurons capable of forming networks and carrying out information transmission and processing. Previously, we demonstrated that ensembles of proteinoid microspheres can respond to optical and electrical stimulation, implement logical gates, recognise arbitrary wave forms, and undergo learning. Thus, the ensembles of proteinoid microspheres can be seen as proto-brains. In present paper we decided to uncover morphologies of these proto-brains. We utilise a supersaturated solution of calcium carbonate to facilitate the crystallisation of proteinoids and subsequently generate proteinoid brain structures. Our hypothesis suggests that calcium carbonate crystals have the potential to serve as scaffolds and connectors for proteinoid microspheres, thereby improving their electrical properties and facilitating communication. In this section, we outline the experimental methods and techniques used in our study. We share our findings and results regarding the morphology, composition, stability, and functionality of proteinoid brain structures. We discuss the implications and applications of our work in the fields of bio-inspired computing, artificial neural networks, and origin of life research.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"13 ","pages":"Article 101950"},"PeriodicalIF":2.5,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143169608","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Hydrothermal synthesis of pristine nickel diselenide (NiSe2) and Co induced nickel diselenide (NiCoSe2) nanoparticles with enhanced electrochemical behaviour for supercapacitor applications

IF 2.5

Results in Chemistry Pub Date : 2025-01-01 DOI: 10.1016/j.rechem.2024.102009

S. Saranya , S. Suthakaran , S. Dhanapandian , A. Dinesh , Rajendra P. Patil , Manikandan Ayyar , Lalitha Gnanasekaran , S. Santhoshkumar

{"title":"Hydrothermal synthesis of pristine nickel diselenide (NiSe2) and Co induced nickel diselenide (NiCoSe2) nanoparticles with enhanced electrochemical behaviour for supercapacitor applications","authors":"S. Saranya , S. Suthakaran , S. Dhanapandian , A. Dinesh , Rajendra P. Patil , Manikandan Ayyar , Lalitha Gnanasekaran , S. Santhoshkumar","doi":"10.1016/j.rechem.2024.102009","DOIUrl":"10.1016/j.rechem.2024.102009","url":null,"abstract":"<div><div>In this work, pristine nickel diselenide (NiSe<sub>2</sub>) and Co induced nickel diselenide (NiCoSe<sub>2</sub>) nanoparticles (NPs) were prepared through a facile hydrothermal method. The prepared NPs were examined using the XRD, FT-IR, SEM/EDX, TEM/SAED, XPS, VSM and cyclic voltammetry (CV) analysis. XRD patterns confirmed the cubic crystal structure of the prepared samples. In FTIR, a minor stretching vibration were observed in pure NiSe<sub>2</sub> and NiCoSe<sub>2</sub> samples. SEM images exhibited spherical ball like clusters, agreed well with TEM results. XPS results confirmed the chemical compositions and binding energy of pure and NiCoSe<sub>2</sub> NPs. Room temperature hysteresis measurement revealed that the sample is belonging to ferromagnetic nature and the increased saturation magnetization value is due to the synergetic effect of Ni and Co. The magnetic studies of the present work suggesting that these samples have potential for data storage applications. The specific capacitance value for the pure is found to be 384 F g<sup>−1</sup> and increased to 860 F g<sup>−1</sup> for NiCoSe<sub>2</sub> at the scan rate of 2 mVs<sup>−1</sup>, showed that the synergetic effect of bimetals has improved the electrochemical performance of NiSe<sub>2</sub> nanoparticles.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"13 ","pages":"Article 102009"},"PeriodicalIF":2.5,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143169685","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Optical spectra of conjugated gold nano-colloids; Scattering cross section and effects of solvent and polydispersity

IF 2.5

Results in Chemistry Pub Date : 2025-01-01 DOI: 10.1016/j.rechem.2025.102024

Ehsan Koushki , Hamid Akherat Doost

{"title":"Optical spectra of conjugated gold nano-colloids; Scattering cross section and effects of solvent and polydispersity","authors":"Ehsan Koushki , Hamid Akherat Doost","doi":"10.1016/j.rechem.2025.102024","DOIUrl":"10.1016/j.rechem.2025.102024","url":null,"abstract":"<div><div>In this paper, a numerical study has been carried out on the effects of the type of solvent and polydispersity of gold nanoparticles (Au NPs) on the absorption and dispersion spectra of its colloidal solution. A theoretical model has been used in which, in addition to considering surface agents, the effect of solvent and polydispersity of the particles can be applied. Different cases were simulated in which the effect of ethylene and methanol alcohol added to the aqueous solution of Au NPs was studied. The refractive index of the mixed solvent was investigated at different percentages of alcohol and at different temperatures. The effect of these factors on the absorption peak which is a result of localized surface plasmon resonance (LSPR) was investigated and it was observed that increasing the refractive index of the solvent (by adding alcohol) can lead to red-shift of the plasmonic peak and the overall increase in the refractive index. Also, effects of polydispersity on the absorption and dispersion curves were studied. To study the optical scattering of Au nano-colloid, the angular dispersion distribution profiles for different hydrodynamic diameters were calculated using the Discrete Dipole Approximation (DDA) model that clearly showed the effect of the hydrodynamic diameter of the target particles on the scattering patterns. The results of this investigation are very important in the interpretation of the absorption spectra of Au NPs, especially the wavelength and width of the plasmonic peak, and through the study of these spectral characteristics, useful information can be obtained about the surface agents and the solvent, which can open a new aperture to sensor applications of Au NPs, such as optical sensors, biomedical imaging and optical communication technologies. These results can be of interest to experimental researchers working in the field of Au NPs and help to interpret spectral data.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"13 ","pages":"Article 102024"},"PeriodicalIF":2.5,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143168479","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

A new luminescent material based on bismuth(III): Synthesis, structural characterization, DFT calculations, Hirshfeld surface, thermal behavior, vibrational and optical properties

IF 2.5

Results in Chemistry Pub Date : 2025-01-01 DOI: 10.1016/j.rechem.2024.101921

Chaima Jridi , Nour Elleuch , Jerome Lhoste , Mohamed Boujelbene

{"title":"A new luminescent material based on bismuth(III): Synthesis, structural characterization, DFT calculations, Hirshfeld surface, thermal behavior, vibrational and optical properties","authors":"Chaima Jridi , Nour Elleuch , Jerome Lhoste , Mohamed Boujelbene","doi":"10.1016/j.rechem.2024.101921","DOIUrl":"10.1016/j.rechem.2024.101921","url":null,"abstract":"<div><div>Bismuth-halide-based hybrid materials are desirable in luminescent applications due to low toxicity and chemical stability. (C<sub>8</sub>H<sub>12</sub>N)<sub>4</sub>Bi<sub>2</sub>Cl<sub>10</sub>, was elaborated by the slow evaporation technique at room temperature. Single-crystal X-ray diffraction analysis indicates that the compound belongs to the monoclinic crystal system with the centrosymmetric space group <em>P</em>2<sub>1</sub>/<em>c</em>. The formula unit comprises four protonated organic cations (C<sub>8</sub>H<sub>12</sub>N)<sup>4+</sup>, one [Bi<sub>2</sub>Cl<sub>10</sub>]<sup>4−</sup> dimer. The organic layers are inserted between the inorganic ones and connected with N-H…Cl and C-H…Cl hydrogen bonds to build a three dimensional network. The infrared IR and Raman studies which were recorded at room temperature in the 500–4000 cm<sup>−1</sup> and 50–4000 cm<sup>−1</sup> frequency regions, respectively, confirmed the existence of vibrational modes that correspond to the organic and inorganic groups. The optimized molecular structure and vibrational frequencies were calculated by the Density Functional Theory (DFT) method using the B3LYP level employing level employing a LANL2DZbasis set. It shows a good agreement between the calculated and the experimental vibrational frequencies. Hirshfeld surface analysis of close intermolecular interactions in this compound enables the identification and examination of molecular shapes. The crystal exhibits thermal stability up to 160 °C using the Thermogravimetric analysis TGA. The optical properties were characterized experimentally by UV–visible absorption studies and photoluminescence measurements. The Photoluminescence spectrum shows a green luminescence peak which is attributed to excitonic emissions within the chlorobismuthate octahedron. HOMO-LUMO orbital energies were studied by using DFT calculations.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"13 ","pages":"Article 101921"},"PeriodicalIF":2.5,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143168486","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

SERS-based quantitative vertical flow assay using dual Au-Ag SERS nanoprobes

IF 2.5

Results in Chemistry Pub Date : 2025-01-01 DOI: 10.1016/j.rechem.2024.101940

Jinhyeok Jeon , Ji-In Park , Chulhyun Lee

{"title":"SERS-based quantitative vertical flow assay using dual Au-Ag SERS nanoprobes","authors":"Jinhyeok Jeon , Ji-In Park , Chulhyun Lee","doi":"10.1016/j.rechem.2024.101940","DOIUrl":"10.1016/j.rechem.2024.101940","url":null,"abstract":"<div><div>A surface-enhanced Raman scattering (SERS)-based vertical flow assay (VFA) platform was developed for the point-of-care testing (POCT) to perform multiplex diagnosis and distinguish each disease with similar symptoms (e.g., analysis of respiratory diseases including SARS-CoV-2, influenza and RSV). To evaluate the feasibility of multiplexing performance of SERS-VFA platform, vertical flow cartridges with 2 × 2 test areas on the nitrocellulose membrane and two different Raman reporter-labeled SERS nanoprobes were prepared, to detect samples including two different immunoglobulins (mouse IgG and rabbit IgG). For the preparation of SERS nanoprobes, we made use of the gold-silver/core–shell metal nanostructures for the local electromagnetic-field enhancement effect, and the Raman signal could be improved. SERS mapping images for each IgG in the sample were generated by measuring Raman peak position originated from each individual SERS nanoprobes. As a result, the quantitative analysis of each individual IgG could be performed at once, with a single sample. The detection limit for each rabbit IgG and mouse IgG was calculated as 0.030 μg/mL and 0.18 μg/mL, respectively. This result shows the SERS-based VFA platform could be of significant utility in multiplexed detection of chemical or biological targets.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"13 ","pages":"Article 101940"},"PeriodicalIF":2.5,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143168920","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

CWPO mechanism for toxic dye degradation in the presence of Cu@FbHAp catalyst: DFT study, performance analysis, response surface methodology, regeneration, and cost estimation

IF 2.5

Results in Chemistry Pub Date : 2025-01-01 DOI: 10.1016/j.rechem.2025.102038

Youssef Miyah , Mohammed Benjelloun , Fatiha Mejbar , Salma Ssouni , Mohamed El-Habacha , Soulaiman Iaich , Noureddine El Messaoudi , Marouane Zerrouq , Mohammed Souilah , Anissa Lahrichi , Farid Zerrouq

{"title":"CWPO mechanism for toxic dye degradation in the presence of Cu@FbHAp catalyst: DFT study, performance analysis, response surface methodology, regeneration, and cost estimation","authors":"Youssef Miyah , Mohammed Benjelloun , Fatiha Mejbar , Salma Ssouni , Mohamed El-Habacha , Soulaiman Iaich , Noureddine El Messaoudi , Marouane Zerrouq , Mohammed Souilah , Anissa Lahrichi , Farid Zerrouq","doi":"10.1016/j.rechem.2025.102038","DOIUrl":"10.1016/j.rechem.2025.102038","url":null,"abstract":"<div><div>This research aims to contribute to depolluting textile effluents and limiting their toxicity to the health and environment. In this framework, x%Cu@FbHAp (copper-impregnated fishbone hydroxyapatite) catalyst was characterized by BET, XRD, pH<sub>pzc</sub>, FTIR, and SEM-EDX to be applied in the catalytic wet peroxide oxidation (CWPO) of the Brilliant Green (BG) cationic dye and the Methyl Orange (MeO) anionic dye. Contact of the x%Cu@FbHAp catalyst with hydrogen peroxide promotes free radicals responsible for oxidation rates of 91.5 % and 81.43 % for BG and MeO respectively under the following operating conditions: dye concentration (100 mg/L), catalyst dose (1 g/L), H<sub>2</sub>O<sub>2</sub> concentration (0.049 M), copper content (1 %Cu@FbHAp), temperature (20 °C) and pH (6.8). These decolorization rates were further improved by Box Behnken response surface methodology applied to 1 %Cu@FbHAp to achieve 98.56 % and 99.28 % for BG and MeO respectively at 60 mg/L dye concentration, 0.0735 M H<sub>2</sub>O<sub>2</sub> concentration, and 2 g/L catalyst dose. The CWPO process mechanism is essentially based on the action of the 1 % Cu@FbHAp catalyst for hydrogen peroxide decomposition into reactive hydroxyl radicals that attack the chemical bonds of organic dyes, leading to their decolorization. DFT calculations show that BG is more reactive than MeO, with a lower energy gap, higher electrophilicity, and lower chemical hardness. However, its ability to accept electrons is slightly lower than MeO’s. The high regeneration capacity (several cycles) and low cost ($0.062 L<sup>-1</sup> estimated by Ishikawa approach) of hydroxyapatite-based catalytic materials are highly cost-effective for industrial applications and ecologically beneficial.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"13 ","pages":"Article 102038"},"PeriodicalIF":2.5,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143169298","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Influence of particle size on NIR spectroscopic characterization of sorghum biomass for the biofuel industry

IF 2.5

Results in Chemistry Pub Date : 2025-01-01 DOI: 10.1016/j.rechem.2024.102016

Md Wadud Ahmed , Carlos A. Esquerre , Kristen Eilts , Dylan P. Allen , Scott M. McCoy , Sebastian Varela , Vijay Singh , Andrew D.B. Leakey , Mohammed Kamruzzaman

{"title":"Influence of particle size on NIR spectroscopic characterization of sorghum biomass for the biofuel industry","authors":"Md Wadud Ahmed , Carlos A. Esquerre , Kristen Eilts , Dylan P. Allen , Scott M. McCoy , Sebastian Varela , Vijay Singh , Andrew D.B. Leakey , Mohammed Kamruzzaman","doi":"10.1016/j.rechem.2024.102016","DOIUrl":"10.1016/j.rechem.2024.102016","url":null,"abstract":"<div><div>NIR spectroscopy is a rapid and accurate green technology for high-throughput biomass characterization, including sorghum (<em>Sorghum bicolor</em>), a promising energy crop for the biofuel industry. This study assessed the influence of particle size on NIR spectroscopic analysis (wavelength range: 867–2535 nm) of sorghum biomass composition. Grown under field conditions, a total of 113 types of genetically diverse sorghum accessions were dried, ground, and sieved (<250, 250–600, 600–850, and > 850 µm particle size) for developing partial least square regression (PLSR) prediction models for moisture, ash, extractive, glucan, xylan, acid-soluble lignin (ASL), acid-insoluble lignin (AIL), and total lignin (ASL + AIL). Overall, smaller particle sizes provided better model performance, while no single particle size provided the best performance for all the selected components. With only 9 selected bands and 4 latent variables (LVs), the best PLSR model was obtained for moisture with particle size of 600–850 µm with the square root of the coefficient of determination (R) of 0.85, the ratio of prediction to deviation (RPD) of 2.2, and the root mean square error (RMSE) of 0.46 % in external validation. Similar model performances were also obtained for ash, extractive, glucan, and xylan. This study showed that size reduction could effectively improve NIR spectroscopic analysis for lipid-producing sorghum biomass for the biofuel industry.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"13 ","pages":"Article 102016"},"PeriodicalIF":2.5,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143169607","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Synthesis, characterization, and in silico studies of substituted 2,3-dihydro-1,3,4-thiadiazole derivatives

IF 2.5

Results in Chemistry Pub Date : 2025-01-01 DOI: 10.1016/j.rechem.2024.101977

Yasser H. Zaki , Sobhi M. Gomha , Basant Farag , Magdi E.A. Zaki , Ahmed M. Hussein

{"title":"Synthesis, characterization, and in silico studies of substituted 2,3-dihydro-1,3,4-thiadiazole derivatives","authors":"Yasser H. Zaki , Sobhi M. Gomha , Basant Farag , Magdi E.A. Zaki , Ahmed M. Hussein","doi":"10.1016/j.rechem.2024.101977","DOIUrl":"10.1016/j.rechem.2024.101977","url":null,"abstract":"<div><div>The reaction of hydrazonoyl halides with different carbodithioate derivatives in the presence of triethylamine was studied, resulting in the synthesis of a series of unsymmetrical azine derivatives with yields ranging from 64 % to 80 %. The structures of these compounds were confirmed through spectroscopic analysis (<sup>1</sup>H NMR, <sup>13</sup>C NMR, IR, and mass spectrometry) and elemental analysis. Quantum mechanical calculations were employed to gain deeper insights into the structural and electronic properties of these molecules. Notably, parameters such as heat of formation, net charges, and dipole moments were computed, revealing good agreement between the experimental and theoretical results. This correlation validates the theoretical calculations and further elucidates the stability and reactivity of the unsymmetrical azines. Molecular docking studies further revealed that compounds <strong>5h</strong> and <strong>5e</strong> achieved the highest docking scores, suggesting potential therapeutic applications. These results, supported by ADMET studies, indicate that substituted 2,3-dihydro-1,3,4-thiadiazole scaffolds hold promise for further development as therapeutic agents. This research advances the understanding of heterocyclic chemistry and underscores the potential for developing new compounds, providing promising opportunities for drug development.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"13 ","pages":"Article 101977"},"PeriodicalIF":2.5,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143169611","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0