Computational and Theoretical Chemistry最新文献_第9页

Tuning the optical and photocatalytic properties of hexagonal boron nitride through Fe and co doping: A DFT study

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-01-22 DOI: 10.1016/j.comptc.2025.115095

M. Bouziani , A. Bouziani , H. Zaari , F. Mezzat , R. Hausler

{"title":"Tuning the optical and photocatalytic properties of hexagonal boron nitride through Fe and co doping: A DFT study","authors":"M. Bouziani , A. Bouziani , H. Zaari , F. Mezzat , R. Hausler","doi":"10.1016/j.comptc.2025.115095","DOIUrl":"10.1016/j.comptc.2025.115095","url":null,"abstract":"<div><div>Hexagonal boron nitride (h-BN), a promising two-dimensional material, is known for its wide band gap (∼6 eV) and exceptional thermal and chemical stability. However, its wide band gap limits its photocatalytic applications to the ultraviolet (UV) region. In this study, we explore the effects of Iron (Fe) and Cobalt (Co) on the electronic structure, optical properties, and photocatalytic efficiency of h-BN using Density Functional Theory (DFT). The introduction of Fe and Co into the h-BN lattice is anticipated to reduce the band gap, enhance visible-light absorption, and mitigate electron-hole recombination. Our DFT calculations reveal that the doping process creates impurity states within the band gap, significantly altering the electronic structure and improving the photocatalytic performance of h-BN. The magnetic properties of Fe and Co not only modulate the electronic characteristics but also facilitate the recovery and reuse of the photocatalyst, contributing to the system's sustainability. This work provides valuable insights into the potential of Fe and Co doped h-BN for advanced photocatalytic applications, paving the way for its use in environmental remediation and renewable energy technologies.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1245 ","pages":"Article 115095"},"PeriodicalIF":3.0,"publicationDate":"2025-01-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143143147","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Reactive molecular dynamics simulation of the carbendazim degradation induced by reactive oxygen plasma species

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-01-20 DOI: 10.1016/j.comptc.2025.115092

Ruchi Mishra , Akshay Vaid , Alphonsa Joseph

{"title":"Reactive molecular dynamics simulation of the carbendazim degradation induced by reactive oxygen plasma species","authors":"Ruchi Mishra , Akshay Vaid , Alphonsa Joseph","doi":"10.1016/j.comptc.2025.115092","DOIUrl":"10.1016/j.comptc.2025.115092","url":null,"abstract":"<div><div>Carbendazim (CBZ), a systemic benzimidazole carbamate fungicide, used in agriculture, forestry, and veterinary practices to combat fungal diseases, is notably classified as a hazardous chemical by the World Health Organization. Cold Atmospheric Plasma (CAP) has demonstrated successful pesticide degradation with notable removal rates, energy efficiency, and eco-friendly attributes. In the present work, we employed RMD simulations to investigate how reactive oxygen species (ROS) induce degradation pathways in CBZ. Our simulations demonstrate that ROS, including O atoms, OH radicals, and O<sub>3</sub> molecules, play a pivotal role in initiating modifications. Typically, the interaction between ROS and pesticides begins with H-abstraction, leading to the disruption and formation of key chemical bonds such as C<img>C, C<img>N, and C<img>O bonds, while facilitating the formation of C<img>C, C<img>O, and C<img>O bonds. Moreover, we examined the dose-dependent effects of ROS on CBZ by incrementally increasing ROS quantities within the simulation environment. As ROS concentration increases, the degree of pesticide damage also increases. The elucidated chemical pathways and statistical data provide insights into the atomic-scale degradation mechanism of CBZ, offering a theoretical foundation for optimizing pesticide degradation strategies in future applications.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1245 ","pages":"Article 115092"},"PeriodicalIF":3.0,"publicationDate":"2025-01-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143142891","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Adsorption and gas-sensing performance of sulfur gases on SnS/GeSe heterojunction

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-01-20 DOI: 10.1016/j.comptc.2025.115079

En-Zhi Liu , Yu-Fang Chu , Wen-Wen Liu , Jian-Ping Liu , Fang Xie , Zhi-Qiang Fan

{"title":"Adsorption and gas-sensing performance of sulfur gases on SnS/GeSe heterojunction","authors":"En-Zhi Liu , Yu-Fang Chu , Wen-Wen Liu , Jian-Ping Liu , Fang Xie , Zhi-Qiang Fan","doi":"10.1016/j.comptc.2025.115079","DOIUrl":"10.1016/j.comptc.2025.115079","url":null,"abstract":"<div><div>This article uses first principles calculations to study the electronic transport properties of two-dimensional materials germanium selenide (GeSe), tin sulfide (SnS), and their SnS/GeSe van der Waals heterostructures for adsorbing three sulfur gases. Through total energy calculations, we determined that H<sub>2</sub>S and SO<sub>2</sub> tend to adsorb more readily to the vacancies on the surfaces of GeSe, SnS, and the SnS/GeSe heterojunctions, whereas SO<sub>3</sub> shows a stronger preference for adsorbing to the top sites. By analyzing the band structure of sulfur gases after adsorption, we found that H<sub>2</sub>S adsorption has no regulatory effect on the electronic structure of monolayers and heterojunctions, but the adsorption of SO<sub>2</sub> and SO<sub>3</sub> can regulate the electronic structure of monolayers and heterojunctions to varying degrees. Among them, the adsorption of SO<sub>2</sub> most significantly modulates the band structure, not only adjusting the position of energy distribution within the band structure but also inducing new energy band. Therefore, we constructed a gas sensing device based on SnS/GeSe heterojunction and focused on studying the electronic transport properties before and after SO<sub>2</sub> adsorption. The device without gas adsorption consistently exhibit very small currents within the bias voltage range of −0.7 V to 0.7 V. However, the adsorption of SO<sub>2</sub> notably enhances the current of the device and displays a negative differential resistance effect in both positive and negative bias region, with a peak-to-valley ratio approaching 300. Therefore, we conclude that SnS/GeSe heterojunction devices can serve as gas sensitive adsorption detection devices for SO<sub>2</sub>, which has important physical significance for further understanding the electronic transport mechanism of molecular devices.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1245 ","pages":"Article 115079"},"PeriodicalIF":3.0,"publicationDate":"2025-01-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143143771","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Numerical simulation of space charge transport properties of polypropylene laminated paper

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-01-20 DOI: 10.1016/j.comptc.2025.115089

Xi Chen, Minghan Li, Rui Li, Junyi Ma, Tianyan Jiang, Maoqiang Bi

{"title":"Numerical simulation of space charge transport properties of polypropylene laminated paper","authors":"Xi Chen, Minghan Li, Rui Li, Junyi Ma, Tianyan Jiang, Maoqiang Bi","doi":"10.1016/j.comptc.2025.115089","DOIUrl":"10.1016/j.comptc.2025.115089","url":null,"abstract":"<div><div>Polypropylene laminated paper (PPLP) serves as an exemplary insulation material for high-temperature superconducting direct current (DC) cables. However, the accumulation of internal space charge can distort the local electric field intensity, leading to material degradation. Currently, the majority of space charge transport analyses for PPLP rely on experimental measurements, with its microscopic processes necessitating further exploration. This paper delves into the interaction and evolution processes among various microscopic particles through numerical simulation. Adopting the bipolar carrier model, we analyze the impacts of temperature, mobility, trap density, and trap energy level on the space charge distribution within PPLP by integrating the interface charge theory and trap theory of multilayer dielectrics. Our findings reveal that as temperature decreases, the space charge injection effect diminishes and stabilizes after reaching a certain threshold. Lower mobility results in charge accumulation at the corresponding electrode, causing electric field distortion and a more pronounced damaging effect, whereas charge accumulation in the middle region is less significant, leading to lesser damage. Furthermore, lower trap levels and densities result in weaker charge accumulation, with charges migrating more towards the opposite electrode, thus exhibiting heteropolar charge accumulation at the electrodes.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1245 ","pages":"Article 115089"},"PeriodicalIF":3.0,"publicationDate":"2025-01-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143142888","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Deciphering the mechanism and selectivities of the reactions of mesitonitrile oxide with 1,5-Dimethyl-6-methylenetricyclo[3.2.1.02,7]oct-3-en-8-one Derivatives: A computational approach

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-01-20 DOI: 10.1016/j.comptc.2025.115093

Anthony Tawiah, Gabriel Amankwah, Benjamin Gyedu Akonor, Evans Adei

{"title":"Deciphering the mechanism and selectivities of the reactions of mesitonitrile oxide with 1,5-Dimethyl-6-methylenetricyclo[3.2.1.02,7]oct-3-en-8-one Derivatives: A computational approach","authors":"Anthony Tawiah, Gabriel Amankwah, Benjamin Gyedu Akonor, Evans Adei","doi":"10.1016/j.comptc.2025.115093","DOIUrl":"10.1016/j.comptc.2025.115093","url":null,"abstract":"<div><div>Isoxazoline and spirocyclic compounds have been recognized for their notable biological significance in various studies. The preferential selectivities and underlining molecular reaction path for the [3 + 2] cycloaddition reactions of mesitonitrile oxide with 1,5-dimethyl-6-methylenetricyclo[3.2.1.0<sup>2,7</sup>]oct-3-en-8-one derivatives have been investigated by employing the hybrid B3LYP/6-311G (d, p) density functional theory. The reaction between mesitonitrile oxide and 1,5,8-trimethyl-6-methylenetricyclo[3.2.1.0<sup>2,7</sup>]oct-3-en-8-<em>endo</em>-ol site- and regioselectively proceed by adding across the endocyclic site of the 1,5,8-trimethyl-6-methylenetricyclo[3.2.1.0<sup>2,7</sup>]oct-3-en-8-<em>endo</em>-ol. The computed global electron density transfer results predict a low polar process for themechanism. Analysis from the intrinsic reaction coordinates also confirms the obtained stationary points’ geometries and energies. The global reactivity indices analysis shows that the mesitonitrile oxide behaves as an electrophile in all the reactions. The calculated local reactivity indices align with the energetic trends and the experimentally observed site- and regioselectivity of the [3 + 2] cycloaddition reaction.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1245 ","pages":"Article 115093"},"PeriodicalIF":3.0,"publicationDate":"2025-01-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143142889","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Caffeine as a stabilizer in Novel Hydroxypropyl-β-cyclodextrin/Axitinib Drug-Delivery Systems: A computational study

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-01-18 DOI: 10.1016/j.comptc.2025.115091

Yeng-Tseng Wang , Tun-Chieh Chen

{"title":"Caffeine as a stabilizer in Novel Hydroxypropyl-β-cyclodextrin/Axitinib Drug-Delivery Systems: A computational study","authors":"Yeng-Tseng Wang , Tun-Chieh Chen","doi":"10.1016/j.comptc.2025.115091","DOIUrl":"10.1016/j.comptc.2025.115091","url":null,"abstract":"<div><div>Age-related macular degeneration (AMD) is a significant global health concern. Axitinib shows high potential for treating wet AMD, but its lipophilic nature makes it difficult to penetrate the cornea. Cyclodextrins (CDs) are promising drug carriers for axitinib due to their hydrophilic outer surface and lipophilic central cavity. However, lipophilic drug/CD complexes may dissociate in water at the same time. Huang et al. found that caffeine molecules can stabilise lipophilic drug/CD complexes, and caffeine-axitinib-hydroxypropyl-β-cyclodextrin (HPβCD) complexes can decrease lipophilic drug/CD complex dissociation. To investigate the interaction mechanisms between the components of caffeine-axitinib-HPβCD complexes, we employed a combination of computational methods, including Ligand Gaussian Accelerated Molecular Dynamics (LiGaMD), 1D potential of mean force (PMF) profiling, ligand binding kinetics analysis based on Kramers’ rate theory, density functional theory (DFT) calculations, and Interaction Region Identifier (IRI) analysis. Our predicted association rate constan k<sub>on</sub> rate constants were similar, but k<sub>off</sub> rate values decreased when caffeine was added as a stabilizer. The dissociation rate constan k<sub>off</sub> values for axitinib-HPβCD, axitinib-HPβCD-caffeine (primary face), axitinib-HPβCD-caffeine (secondary face), and axitinib-HPβCD-caffeine (primary and secondary faces) were 3.000 ± 0.190 s<sup>−1</sup>, 1.800 ± 0.210 s<sup>−1,</sup> 1.700 ± 0.170 s<sup>−1</sup>, and 0.50 ± 0.001 s<sup>−1</sup>, respectively. Our IRI analysis results showed that caffeine attaches to the primary and secondary faces of the axitinib-HPβCD complex via van der Waals forces. As a stabilizer, caffeine helps maintain the integrity of the axitinib-HPβCD complex, thereby slowing down the release of axitinib from HPβCD.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1245 ","pages":"Article 115091"},"PeriodicalIF":3.0,"publicationDate":"2025-01-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143142894","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Aluminum clusters graphene supported a DFT-based genetic algorithm study

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-01-18 DOI: 10.1016/j.comptc.2025.115094

Camilo Rodríguez-Quintero , S. Amaya-Roncancio , Mauricio Suárez-Durán , Darwin Augusto Torres-Cerón , Jorge H. Quintero-Orozco

{"title":"Aluminum clusters graphene supported a DFT-based genetic algorithm study","authors":"Camilo Rodríguez-Quintero , S. Amaya-Roncancio , Mauricio Suárez-Durán , Darwin Augusto Torres-Cerón , Jorge H. Quintero-Orozco","doi":"10.1016/j.comptc.2025.115094","DOIUrl":"10.1016/j.comptc.2025.115094","url":null,"abstract":"<div><div>Genetic Algorithm (GA) in conjunction with Density Functional Theory (DFT) was implemented to optimize the geometric configurations of aluminum clusters (Al<em><sub>n</sub></em>, <em>n</em> = 3–40). GA efficiently explored the configurational space by evolving randomly generated initial structures through selection, crossover, and mutation, yielding energetically metal clusters. Subsequently, DFT was employed to relax these structures, ensuring the precise determination of the most stable geometries. The results showed that the binding energy per aluminum atom increased progressively with cluster size, approaching values close to that of bulk aluminum for large clusters. Notably, clusters with fewer atoms (Al<em><sub>n</sub></em>, <em>n</em> = 3–9) displayed diverse and irregular geometries, while larger clusters (Al<em><sub>n</sub></em>, <em>n</em> = 10–40) exhibited defined and stable configurations. Additionally, the obtained aluminum clusters were supported on defected graphene surfaces, undergoing structural rearrangements while maintaining their energetic stability. These results highlight the influence of surface interactions on the minimum energy configurations. This study demonstrates the robust capabilities of the combined GA-DFT approach for predicting structural and energetic properties of metal clusters, offering valuable insights for applications in catalysis and materials science.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1245 ","pages":"Article 115094"},"PeriodicalIF":3.0,"publicationDate":"2025-01-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143142884","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Evaluation of Sb/Bi heterostructure as anode material for Li/Na/K-ion intercalation batteries: A DFT study

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-01-17 DOI: 10.1016/j.comptc.2025.115088

Maida Anwar , Mamoona Durrani , Saeed Ahmad Buzdar , Abdul Majid , Saleh S Alarfaji , Muhammad Isa Khan

{"title":"Evaluation of Sb/Bi heterostructure as anode material for Li/Na/K-ion intercalation batteries: A DFT study","authors":"Maida Anwar , Mamoona Durrani , Saeed Ahmad Buzdar , Abdul Majid , Saleh S Alarfaji , Muhammad Isa Khan","doi":"10.1016/j.comptc.2025.115088","DOIUrl":"10.1016/j.comptc.2025.115088","url":null,"abstract":"<div><div>The Sb/Bi heterostructure, a central focus in advanced metal-ion (AM) battery research, stands out for its substantial surface area and impressive capacity. Using density functional theory, we identify it as a highly promising anode material for lithium-, sodium-, and potassium-ion batteries. Our calculations demonstrate stable adherence of Li, Na, and K atoms to the Sb/Bi surface, with adsorption energies of −1.71 eV, −1.92 eV, and −2.4 eV, respectively, indicating favorable stability during the lithiation, sodiation, and potassiation processes. Incorporating Sb/Bi in electrodes displays exceptional conductivity, resulting in a lower anode voltage and good capacity. Theoretical capacities are 2106, 88.63, and 113.95 mAh/g for Li, Na, and K batteries. Notably, the Sb/Bi heterostructure exhibits thermal stability and metallic behavior. Open circuit voltage (OCV) values recorded for Li, Na, and K ions on the Sb/Bi heterostructure are 0.14 V, 0.20 V, and 0.17 V, respectively. Hirschfeld charge analysis provides insights into charge distribution, contributing to the understanding of Sb/Bi electrochemical behavior. This study highlights the potential of Sb/Bi heterojunctions, offering improved electrochemical performance and innovative pathways for experimental synthesis in the realm of advanced metal-ion batteries.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1245 ","pages":"Article 115088"},"PeriodicalIF":3.0,"publicationDate":"2025-01-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143142886","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Unraveling the mechanism, regioselectivity, and stereoselectivity of [3 + 2] cycloaddition reactions for anticancer spirooxindole derivatives: A density functional theory study

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-01-17 DOI: 10.1016/j.comptc.2025.115086

Khadija Zaki , Mohamed Ouabane , Abdelouahid Sbai , Chakib Sekkate , Mohammed Bouachrine , Tahar Lakhlifi

{"title":"Unraveling the mechanism, regioselectivity, and stereoselectivity of [3 + 2] cycloaddition reactions for anticancer spirooxindole derivatives: A density functional theory study","authors":"Khadija Zaki , Mohamed Ouabane , Abdelouahid Sbai , Chakib Sekkate , Mohammed Bouachrine , Tahar Lakhlifi","doi":"10.1016/j.comptc.2025.115086","DOIUrl":"10.1016/j.comptc.2025.115086","url":null,"abstract":"<div><div>This study explores the mechanistic and electronic properties of a spirooxindole compound synthesized via the [3 + 2] cycloaddition of isatin-derived N,N′-cyclic azomethine imines with styrylisoxazoles, a reaction of interest in medicinal chemistry for its bioactive spiro derivatives. Reactants, transition states, and products were optimized and characterized using density functional theory (DFT) calculations at the WB97XD/6-31G(d,p) level. The mechanistic investigation, including energy analysis and localization of the reactants, transition states, and products, confirmed that the reaction follows a concerted, one-step asynchronous mechanism. DFT-derived reactivity indices revealed the nucleophilic nature of the azomethine imine and the electrophilic character of the styrylisoxazole. Activation energies and transition state bond distances support this pathway, aligning with experimental observations. Electron localization function (ELF) analysis characterized the reaction as a zwitterionic [2 + 3] process. Solvent effects increased regioselectivity by reducing activation energies and thermochemical barriers, favoring TS1 and its corresponding product 3a-f, consistent with experimental results. Density of states (DOS) and HOMO-LUMO analyses demonstrated high product electronic stability. These findings provide mechanistic insights and computational evidence supporting spirooxindole synthesis, emphasizing its potential in anticancer drug development.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1245 ","pages":"Article 115086"},"PeriodicalIF":3.0,"publicationDate":"2025-01-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143142890","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

In silico insights into the structural and electronic properties of cobalt coordination compounds obtained from Schiff bases with bulky fragments

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-01-16 DOI: 10.1016/j.comptc.2025.115082

Elizaveta V. Panova , Damir A. Safin

{"title":"In silico insights into the structural and electronic properties of cobalt coordination compounds obtained from Schiff bases with bulky fragments","authors":"Elizaveta V. Panova , Damir A. Safin","doi":"10.1016/j.comptc.2025.115082","DOIUrl":"10.1016/j.comptc.2025.115082","url":null,"abstract":"<div><div>We report detailed theoretical investigations of cobalt(II) and cobalt(III) metallocomplexes [Co(L<sup>I</sup>)<sub>2</sub>] (<strong>1</strong>) and [Co(L<sup>II</sup>)<sub>3</sub>] (<strong>2</strong>), which are fabricated from Schiff bases with bulky fragments. The crystal structure of <strong>2</strong> is constructed from the <strong>Λ</strong>- and <strong>Δ</strong>-configured molecules of a meridinal isomer, indicated as <strong>Λ-<em>mer</em>-2</strong> and <strong>Δ<em>-mer</em>-2</strong>. Using density functional theory (DFT) based computations, non-covalent interactions (NCI) and reduced density gradient (RDG) plots, electronic and structural properties of the discussed complexes were revealed. The anti-corrosion properties of <strong>1</strong> and <strong>2</strong> were also probed in silico toward metals, of which the most efficient activity was observed for Ni and Zr. The discussed complexes were also predicted to actively interact with Human acetylcholinesterase (AChE) and Human butyrylcholinesterase (BuChE), which are considered as inhibition targets in the AD treatment.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1245 ","pages":"Article 115082"},"PeriodicalIF":3.0,"publicationDate":"2025-01-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143142887","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0