Results in Chemistry最新文献

筛选
英文 中文
Synthesis, characterization and gene expression of novel bis-Schiff base compounds and study their anti-bacterial activity using different genes
IF 2.5
Results in Chemistry Pub Date : 2025-01-01 DOI: 10.1016/j.rechem.2025.102042
Mohammed Adnan Abid , Mustafa A-Jabbar Al-Jumaili , Ali Adnan Abed
{"title":"Synthesis, characterization and gene expression of novel bis-Schiff base compounds and study their anti-bacterial activity using different genes","authors":"Mohammed Adnan Abid ,&nbsp;Mustafa A-Jabbar Al-Jumaili ,&nbsp;Ali Adnan Abed","doi":"10.1016/j.rechem.2025.102042","DOIUrl":"10.1016/j.rechem.2025.102042","url":null,"abstract":"<div><div>New Schiff compounds based on benzidine (Seven compounds, <strong>A–G</strong>, 80–90 %) are prepared from the condensation of seven aromatic aldehydes. These agents were characterized by <sup>13</sup>C, <sup>1</sup>H NMR, HRMS, FTIR, and M.P. The potency of these compounds was examined against <em>Escherichia coli</em> (<em>E. coli</em>). Compounds <strong>A–G</strong> show the optimal results by the bacterial growth inhibition, where MIC values were 8, 32, 16, 128, 2, 8 and 8 μg/mL respectively. The gene expression using qRT-PCR has been determined. The two genes of <em>E. coli</em> (<strong><em>oxyR1</em></strong> and <strong><em>perR</em></strong>) expressed downregulated when treated with all compounds, specifically <strong>A</strong> and <strong>E</strong>. These genes are control for example biosynthesis of cell walls. Targeting these two genes plays a role to inhibiting the bacterial growth of <em>E. coli</em>.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"13 ","pages":"Article 102042"},"PeriodicalIF":2.5,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143168483","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
Novel thiazolyl-pyrimidine derivatives as potential anticancer agents: Synthesis, biological evaluation, and molecular docking studies
IF 2.5
Results in Chemistry Pub Date : 2025-01-01 DOI: 10.1016/j.rechem.2024.102008
Tariq Z. Abolibda , Abdel-Aziz A.A. El-Sayed , Basant Farag , Magdi E.A. Zaki , Abdulwahed Alrehaily , Hossein M. Elbadawy , Ahmad A. Al-Shahri , Saleh R. Alsenani , Sobhi M. Gomha
{"title":"Novel thiazolyl-pyrimidine derivatives as potential anticancer agents: Synthesis, biological evaluation, and molecular docking studies","authors":"Tariq Z. Abolibda ,&nbsp;Abdel-Aziz A.A. El-Sayed ,&nbsp;Basant Farag ,&nbsp;Magdi E.A. Zaki ,&nbsp;Abdulwahed Alrehaily ,&nbsp;Hossein M. Elbadawy ,&nbsp;Ahmad A. Al-Shahri ,&nbsp;Saleh R. Alsenani ,&nbsp;Sobhi M. Gomha","doi":"10.1016/j.rechem.2024.102008","DOIUrl":"10.1016/j.rechem.2024.102008","url":null,"abstract":"<div><div>We synthesized and spectroscopically confirmed a series of 1,3-thiazolyl-pyrimidine derivatives to investigate their potential role in cancer therapy. These were created by reacting 2-(1-(6-methyl-2-oxo-4-phenyl- 1,2,3,4-tetrahydropyrimidin-5-yl)ethylidene)hydrazine-1-carbothioamide with hydrazonoyl halides and α-halo compounds, with structures confirmed by spectroscopy. The growth-inhibitory potential of these compounds against HepG2 liver cancer cells was assessed using the MTT assay. Five compounds, namely <strong>8a, 10, 12a, 12b,</strong> and <strong>14</strong>, exhibited promising anticancer activity with IC<sub>50</sub> values of 5.02 ± 1.83, 4.04 ± 1.37, 3.81 ± 1.96, 2.39 ± 0.75, and 3.27 ± 1.13 μM, respectively, all of which were more effective than doxorubicin (IC<sub>50</sub> = 6.18 ± 0.29 μM). Molecular docking analyses were conducted to investigate the probable binding conformations of the most potent anticancer agents. The docking studies were in good agreement with the in vitro biological results, revealing that compounds <strong>12b, 14, 12a, 10,</strong> and <strong>8a</strong> demonstrated strong molecular interactions with protein CK2 α. The compounds may serve as adjuvants in cancer treatment. <em>In silico</em> ADMET studies revealed that the synthesized compounds exhibit favorable oral bioavailability profiles.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"13 ","pages":"Article 102008"},"PeriodicalIF":2.5,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143168787","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
Natural antifibrosis potential of anthocyanin in Ipomoea batatas against Transforming Growth Factor beta Type II receptor by in silico ADMET and molecular docking study
IF 2.5
Results in Chemistry Pub Date : 2025-01-01 DOI: 10.1016/j.rechem.2024.101970
Evi Lusiana , Ernawati Sinaga , Zen Hafy , Debby Handayati Harahap , Ramzi Amin , Irsan Saleh
{"title":"Natural antifibrosis potential of anthocyanin in Ipomoea batatas against Transforming Growth Factor beta Type II receptor by in silico ADMET and molecular docking study","authors":"Evi Lusiana ,&nbsp;Ernawati Sinaga ,&nbsp;Zen Hafy ,&nbsp;Debby Handayati Harahap ,&nbsp;Ramzi Amin ,&nbsp;Irsan Saleh","doi":"10.1016/j.rechem.2024.101970","DOIUrl":"10.1016/j.rechem.2024.101970","url":null,"abstract":"<div><div>Purple sweet potato (Ipomoea batatas) are known to have bioactive anthocyanin compounds with numerous human therapeutic benefits. Anthocyanins derived from I. batatas can suppress the action of Transforming Growth Factor beta Type II Receptor (TGFβRII) to prevent fibrosis progression. This study aims to examine the molecular features and bioactivity of anthocyanins in<!--> <!-->I. batatas<!--> <!-->and determine the interaction of six anthocyanins in<!--> <!-->I. batatas<!--> <!-->against TGFβRII through in silico studies.<!--> <!-->The TGFβRII protein was retrieved from the Protein Data Bank (PDB) database, while the<!--> <!-->I. batatas<!--> <!-->anthocyanin was acquired from the PubChem database. Proteins and ligands were docked utilizing the PyRx 0.8 and visualized by Discovery Studio 4.1 software. The in silico study results indicated peonidin-3-glucoside, pelargonidin-3-glucoside, cyanidin 3-o-galactoside, delphinidin 3-glucoside, peonidin 3-galactoside and, cyanidin 3-glucoside were revealed to be efficacious against TGFβRII. Analysis of protein–ligand interactions demonstrates that anthocyanins bind to amino acid residues in the target protein’s active site, and these anthocyanins have higher binding energy than the reference drug.<!--> <!-->I. batatas, one of the traditional medicinal plants containing anthocyanins, has the potential to generate effective therapeutic approaches for the treatment of fibrosis. Additional in-vitro and in-vivo research is highly recommended to comprehend the antifibrosis mechanism adequately.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"13 ","pages":"Article 101970"},"PeriodicalIF":2.5,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143168835","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
Insights into depolymerization of chitosan using acid hydrolysis, direct photolysis, and photocatalysis: A review
IF 2.5
Results in Chemistry Pub Date : 2025-01-01 DOI: 10.1016/j.rechem.2025.102044
Nurul Amanina A. Suhaimi , Nur Batrisyia Amirul , Alessandra Anne Hasman , Nurulizzatul Ningsheh M. Shahri , Nur Nabaahah Roslan , Harry Lik Hock Lau , Cristina Pei Ying Kong , Eny Kusrini , Anwar Usman
{"title":"Insights into depolymerization of chitosan using acid hydrolysis, direct photolysis, and photocatalysis: A review","authors":"Nurul Amanina A. Suhaimi ,&nbsp;Nur Batrisyia Amirul ,&nbsp;Alessandra Anne Hasman ,&nbsp;Nurulizzatul Ningsheh M. Shahri ,&nbsp;Nur Nabaahah Roslan ,&nbsp;Harry Lik Hock Lau ,&nbsp;Cristina Pei Ying Kong ,&nbsp;Eny Kusrini ,&nbsp;Anwar Usman","doi":"10.1016/j.rechem.2025.102044","DOIUrl":"10.1016/j.rechem.2025.102044","url":null,"abstract":"<div><div>Chitosan is an important natural biopolymer, having a wide range of pharmaceutical, medical, and biomedical applications due to its biocompatibility, biodegradability, nontoxicity, and ability to absorb bioactive compounds. These specific applications require low molecular weight chitosan (LMWC) due to its better biodegradability, biocompatibility, bioactivity, and solubility in water when compared to as-prepared high molecular weight chitosan (HMWC) obtained from the deacetylation of chitin. The conventional methods to convert HMWCs to LMWCs include acid depolymerization and direct photolysis upon UV light irradiation. The use of highly concentrated acids unexpectedly modifies the functional groups of chitosan and has raised the environmental concerns. A recently proposed eco-friendly and efficient approach is advanced oxidation processes utilizing reactive oxygen species to destabilize the glycosidic linkages, followed by hydrolysis and scission of chitosan polymer chains. This review summarizes physical, chemical, and biological properties of chitosan, and applications of this biopolymer especially in pharmaceutical formulation, medicine, biomedicine, agriculture, and wastewater treatment, and insights into methodology, mechanism, and advantages of depolymerization of chitosan using acid hydrolysis, direct photolysis, and photocatalysis, as well as their challenges and limitations in terms of environmental concerns, chemical structure conservation, controllability, and toxicity. The challenges in scaling up the photocatalytic depolymerization process is also discussed based on recovery, reusability, and regeneration of the photocatalysts along with a use of specific facet and morphology of photocatalysts, nanometer-sized multi-phase photocatalysts, and proper photoreactor design and parameters optimization in the photocatalytic depolymerization of chitosan in the future.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"13 ","pages":"Article 102044"},"PeriodicalIF":2.5,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143168121","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
Iron(III) tosylate hexahydrate (Fe(OTs)3⋅ 6H2O), a green Water-Tolerant Lewis acid catalyst for the synthesis of Bis(indolyl)methanes in benign conditions
IF 2.5
Results in Chemistry Pub Date : 2025-01-01 DOI: 10.1016/j.rechem.2024.102012
Akanksha Mishra, Mrinal Talukdar, Alpa Y. Dave, Eeshwaraiah Begari
{"title":"Iron(III) tosylate hexahydrate (Fe(OTs)3⋅ 6H2O), a green Water-Tolerant Lewis acid catalyst for the synthesis of Bis(indolyl)methanes in benign conditions","authors":"Akanksha Mishra,&nbsp;Mrinal Talukdar,&nbsp;Alpa Y. Dave,&nbsp;Eeshwaraiah Begari","doi":"10.1016/j.rechem.2024.102012","DOIUrl":"10.1016/j.rechem.2024.102012","url":null,"abstract":"<div><div>Fe(OTs)<sub>3</sub>·6H<sub>2</sub>O, a water-tolerant Lewis acid catalyst for electrophilic substitution of aldehydes with indole, produces bis(indolyl)methane through an environment-friendly and green procedure. With its low sensitivity to oxygen, great tolerance to diverse functional groups, green reaction media, and outstanding yields, this procedure is an effective method for synthesizing bis(indolyl)methane under relatively benign circumstances, making it suited for both laboratory and industrial use.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"13 ","pages":"Article 102012"},"PeriodicalIF":2.5,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143168168","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
Production and characterization of biodiesel from Argemone mexicana seed oil
IF 2.5
Results in Chemistry Pub Date : 2025-01-01 DOI: 10.1016/j.rechem.2025.102055
Melese Damtew Asfaw , Adamu Tizazu Yadeta , Betelihem Gessese Yewalie , Yosef Wondossen Negash
{"title":"Production and characterization of biodiesel from Argemone mexicana seed oil","authors":"Melese Damtew Asfaw ,&nbsp;Adamu Tizazu Yadeta ,&nbsp;Betelihem Gessese Yewalie ,&nbsp;Yosef Wondossen Negash","doi":"10.1016/j.rechem.2025.102055","DOIUrl":"10.1016/j.rechem.2025.102055","url":null,"abstract":"<div><div>This study investigates the potential of A. mexicana seeds as a feedstock for biodiesel production. The oil was extracted from the seeds using a mechanical pressing method, and its biodiesel was produced through transesterification with methanol in the presence of sodium hydroxide. The biodiesel yield was determined, and the major fuel properties, including viscosity, cetane number, density, and cold flow characteristics, were thoroughly analyzed. The results revealed that the biodiesel yield from A. mexicana oil was approximately 95.7 %, which is comparable to other non-food oilseeds. The fuel properties of the biodiesel, such as kinematic viscosity (5.03 cSt), cetane number (59.4), and density (884 kg/m<sup>3</sup>), were evaluated and compared with the ASTM D6751 and EN 14214 standards for biodiesel quality. The cold flow properties, including the pour point and cloud point, also met the specified limits for biodiesel use in colder climates. Furthermore, the fatty acid profile of the A. mexicana oil was determined through gas chromatography, revealing a composition of predominantly linoleic acid (C18:2), oleic acid (C18:1), and palmitic acid (C16:0). The fatty acid composition indicates that the biodiesel produced from Argemone mexicana has desirable characteristics for high-quality biodiesel production. Overall, the results suggest that A. mexicana oil is a viable and sustainable feedstock for biodiesel production, with fuel properties that meet international standards for biodiesel use.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"13 ","pages":"Article 102055"},"PeriodicalIF":2.5,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143168181","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
Enhancing efficiency in double perovskite solar cells through bandgap reduction via organic polymer doping
IF 2.5
Results in Chemistry Pub Date : 2025-01-01 DOI: 10.1016/j.rechem.2024.101999
Ihtisham-ul-Haq , M.I. Khan , Ali Mujtaba , Asad Ullah , Badriah Ali , Muhammad Atif , M.S. Hasan
{"title":"Enhancing efficiency in double perovskite solar cells through bandgap reduction via organic polymer doping","authors":"Ihtisham-ul-Haq ,&nbsp;M.I. Khan ,&nbsp;Ali Mujtaba ,&nbsp;Asad Ullah ,&nbsp;Badriah Ali ,&nbsp;Muhammad Atif ,&nbsp;M.S. Hasan","doi":"10.1016/j.rechem.2024.101999","DOIUrl":"10.1016/j.rechem.2024.101999","url":null,"abstract":"<div><div>The films of polypyrrole (PPy) doped with Cs<sub>2</sub>AgBiBr<sub>6</sub>, lead-free halide double perovskite (LFHDP), have been synthesized through a sol–gel method. The X-ray diffraction (XRD) analysis showed the effective doping of PPy, which resulted in larger grain sizes (34 nm) and enhanced crystallinity. Optical analysis revealed the absorption in the visible region and bandgap energy (E<sub>g</sub>) is reduced from 1.89 eV to 1.85 eV with PPy doping. The high refractive index (2.77) and absorption in the visible region due to PPy doping make it suitable for solar cell applications. The solar cells of these films have been prepared and compared to their efficiency. The structure of the solar cell is Au/Spiro-OMeTAD/Cs<sub>2</sub>AgBiBr<sub>6</sub>/TiO<sub>2</sub>/FTO/glass. Photovoltaic parameters of Cs<sub>2</sub>AgBiBr<sub>6</sub> solar cells with PPy doping have high open-circuit voltage (V<sub>oc</sub>) of 0.91 V, fill factor (FF) of 0.72, short-circuit current (J<sub>sc</sub>) of 5.37 mA/cm<sup>2</sup>, and efficiency (η) of 3.51 %. This study underscores the potential of PPy-doped Cs<sub>2</sub>AgBiBr<sub>6</sub> as a promising material for efficient solar energy conversion, with implications for future research in enhancing efficiency.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"13 ","pages":"Article 101999"},"PeriodicalIF":2.5,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143168786","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
Stereospecific α-glucosidase inhibition, kinetics, and molecular docking studies on isolated diastereomeric alkaloids from Uncaria longiflora
IF 2.5
Results in Chemistry Pub Date : 2025-01-01 DOI: 10.1016/j.rechem.2024.101926
Nurul Aina Suzlin Sulaiman , Muhammad Farhan Syakir Nor Azman , Mohd Fadhlizil Fasihi Mohd Aluwi , Zainul Amiruddin Zakaria , Mohammad Jemain Mohammad Ridhwana , Fatimah Salim
{"title":"Stereospecific α-glucosidase inhibition, kinetics, and molecular docking studies on isolated diastereomeric alkaloids from Uncaria longiflora","authors":"Nurul Aina Suzlin Sulaiman ,&nbsp;Muhammad Farhan Syakir Nor Azman ,&nbsp;Mohd Fadhlizil Fasihi Mohd Aluwi ,&nbsp;Zainul Amiruddin Zakaria ,&nbsp;Mohammad Jemain Mohammad Ridhwana ,&nbsp;Fatimah Salim","doi":"10.1016/j.rechem.2024.101926","DOIUrl":"10.1016/j.rechem.2024.101926","url":null,"abstract":"<div><div>The stem extract of <em>Uncaria longiflora</em> var. <em>pteropoda</em> (Rubiaceae) has been reported to possess strong α-glucosidase inhibition. However, the specific compounds contributing to this inhibitory potential have not yet been determined. The aim of the present work was to isolate phytochemicals from the methanolic stem extract of the plant and evaluate the isolated compounds for their antidiabetic potential. Phytochemicals isolation was conducted using various chromatographic methods, with purification achieved through recycling high-performance liquid chromatography (rHPLC) and elucidation performed using various spectroscopic techniques. The antidiabetic potential was evaluated through in vitro α-glucosidase inhibition, kinetics, and molecular docking studies. The crude methanolic extract exhibited α-glucosidase inhibition with IC<sub>50</sub> of 138.10 ± 1.32 μg/mL, significantly higher than the previously reported value. Phytochemistry work yielded C-7 diastereomeric pentacyclic oxindole alkaloids (POAs), known as pteropodine and isopteropodine. Kinetics analysis revealed that pteropodine and isopteropodine inhibited α-glucosidase through competitive and noncompetitive mechanisms, with IC<sub>50</sub> values of 226.70 ± 2.82 and 98.06 ± 1.98 µg/mL, respectively. Molecular docking and electrostatic potential studies confirmed pteropodine’s interaction with the active sites (Asp349, 1.70 Å and Glu276, 2.94 Å) of α-glucosidase and isopteropodine’s binding to allosteric sites. Although the high concentrations required for effective enzyme inhibition may limit the practical application of these compounds as antidiabetic therapies, this study provides valuable insights into the chemistry underlying the plant’s previously reported antidiabetic potential, particularly in a stereospecific context. The findings further support the unique biological activities attributed to the diastereomeric alkaloids, highlighting their importance in understanding the plant’s therapeutic potential.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"13 ","pages":"Article 101926"},"PeriodicalIF":2.5,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143168810","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
Theoretical investigation of carbon monoxide oxidation on two-dimensional aluminum carbide
IF 2.5
Results in Chemistry Pub Date : 2025-01-01 DOI: 10.1016/j.rechem.2024.101962
Fatemeh Mamusi, Zahra Zarifnia, Davood Farmanzadeh
{"title":"Theoretical investigation of carbon monoxide oxidation on two-dimensional aluminum carbide","authors":"Fatemeh Mamusi,&nbsp;Zahra Zarifnia,&nbsp;Davood Farmanzadeh","doi":"10.1016/j.rechem.2024.101962","DOIUrl":"10.1016/j.rechem.2024.101962","url":null,"abstract":"<div><div>This study investigates the adsorption properties and electronic interactions of CO, CO<sub>2</sub>, and O<sub>2</sub> molecules on pristine and doped aluminum carbide (AlC) monolayers, providing insights into their catalytic potential. Adsorption energy analysis revealed that AlC-B exhibits the strongest O<sub>2</sub> adsorption energy (–2.633 eV), while AlC-P shows a high affinity for CO<sub>2</sub>, maintaining an O-C-O angle of 180° post-adsorption. In contrast, pristine AlC demonstrated moderate adsorption energy values, ensuring effective molecular interaction and desorption dynamics. Hirshfeld charge analysis confirmed significant electron transfer between adsorbates and the AlC surfaces, with doped monolayers showing enhanced charge redistribution effects. Density of States (DOS) analysis highlighted that doping alters the electronic properties, with boron reducing the bandgap and nitrogen inducing localized states near the Fermi level. These modifications enhance the surface reactivity of AlC for specific gas molecules. This study underscores the potential of pristine AlC as a versatile material for catalytic and gas adsorption applications, with doped variants offering tailored performance for specialized uses.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"13 ","pages":"Article 101962"},"PeriodicalIF":2.5,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143168924","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
Electronic and photophysical properties of copper (II) Complexes: Insights into solvatochromic Effects, Photoreduction, and fluorescence behavior
IF 2.5
Results in Chemistry Pub Date : 2025-01-01 DOI: 10.1016/j.rechem.2024.101957
Haja Tar , Lama M. Alhomaidan , Lotfi Beji , Abrar S. Alnafisah , Noura Kouki , Sabri Messaoudi , Fahad M. Alminderej , Azizah A. Algreiby , Lotfi M. Aroua
{"title":"Electronic and photophysical properties of copper (II) Complexes: Insights into solvatochromic Effects, Photoreduction, and fluorescence behavior","authors":"Haja Tar ,&nbsp;Lama M. Alhomaidan ,&nbsp;Lotfi Beji ,&nbsp;Abrar S. Alnafisah ,&nbsp;Noura Kouki ,&nbsp;Sabri Messaoudi ,&nbsp;Fahad M. Alminderej ,&nbsp;Azizah A. Algreiby ,&nbsp;Lotfi M. Aroua","doi":"10.1016/j.rechem.2024.101957","DOIUrl":"10.1016/j.rechem.2024.101957","url":null,"abstract":"<div><div>This study delves into the intricate electronic and photophysical properties of copper (II) complexes and their ligands, shedding light on their behavior under varying conditions. UV–Vis absorption spectroscopy unveils significant insights, revealing absorption peaks attributed to ligand–metal charge transfer transitions (LMCT) and π → π* transitions of C = N bonds. The solvent’s polarity dictates the absorption peak positions, indicating a pronounced solvatochromic effect. Molar extinction coefficients underscore the complexes’ high absorption efficiency across different solvents. Density Functional Theory (DFT) calculations provide a theoretical framework, elucidating electronic transitions observed experimentally. While HL1 exhibits a single peak, HL2 displays two peaks, findings supported by calculated transition energies and oscillator strengths.</div><div>Moreover, the oxidation processes of copper complexes with iodide salt and triethylamine unveil favorable electron transfer mechanisms, as corroborated by cyclic voltammograms and free energy change values. Photolysis experiments underpin the complexes’ behavior under light irradiation, revealing reversible photoreduction processes and the formation of novel photoproducts. Notably, the addition of triethylamine influences photolysis kinetics, elucidating complex interactions. Furthermore, fluorescence experiments unveil the fluorescent behavior of bidentate copper (II) complexes and their ligands. Fluorescence emission peaks, observed around 475–550 nm for complexes and 400–550 nm for ligands, are influenced by solvent polarity, indicating solvent effects on fluorescence deactivation pathways. Overall, this comprehensive investigation provides valuable insights into the electronic and photophysical characteristics of copper (II) complexes, paving the way for their potential applications in diverse fields, including materials science, catalysis, and photochemistry.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"13 ","pages":"Article 101957"},"PeriodicalIF":2.5,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143168982","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
0
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
相关产品
×
本文献相关产品
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术官方微信