International Journal of Quantum Chemistry最新文献_第8页

Investigating the Optoelectronic Properties of 2-D and 3-D CaTi1−xCuxO3 as a Phosphor Materials: A Density Functional Theory Approach 研究作为荧光粉材料的二维和三维 CaTi1-xCuxO3 的光电特性：密度泛函理论方法

IF 2.3 3区化学

International Journal of Quantum Chemistry Pub Date : 2024-10-21 DOI: 10.1002/qua.27486

Naqash H. Malik, Qaiser Rafiq, Muhammad Farooq Nasir, Sikander Azam, Muhammad Tahir Khan, Gaber A. M. Mersal, Mahmoud M. Hessien

{"title":"Investigating the Optoelectronic Properties of 2-D and 3-D CaTi1−xCuxO3 as a Phosphor Materials: A Density Functional Theory Approach","authors":"Naqash H. Malik, Qaiser Rafiq, Muhammad Farooq Nasir, Sikander Azam, Muhammad Tahir Khan, Gaber A. M. Mersal, Mahmoud M. Hessien","doi":"10.1002/qua.27486","DOIUrl":"https://doi.org/10.1002/qua.27486","url":null,"abstract":"<div>\u0000 \u0000 The CaTiO3 has been extensively investigated as a highly promising optical material mostly for its optoelectronic properties and its function as a host for transition metals doped in the CaTiO3. Electronic and optical properties of CaTi1−xCuxO3 (2-D and 3-D) have been thoroughly analyzed using first-principles calculations based on Density Functional Theory (DFT). The calculations of these properties in both 2-D and 3-D configurations have performed by the use of generalized gradient approximation plus Hubbard (GGA + U). The electronic characteristics including the electronic band structure, partial density of states, and total density of states have been meticulously computed for CaTi1−xCuxO3 in both 2-D and 3-D. Upon analyzing the obtained results, we investigated that conduction and valence bands overlapped for both 2-D and 3-D structures revealing the metallic nature. We observed transitions mainly attributed to Cu-d, Ti-d, Ti-p, and O-p orbitals in both 2-D and 3-D configurations. Discussion delves into the significance of electronic band structure calculations in understanding optical properties. Peaks in the energy loss function are observed at 13 eV in both cases referred to the plasmon energy. Static values of the dielectric functions, extinction coefficient, reflectivity, and refraction are also computed. Our obtained results showed that the CaTi1−xCuxO3 compound in 3-D form is more apt for optoelectronic devices and UV-LED applications.\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"124 21","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-10-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142524662","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

Unveiling the Performance of SCAN Functional for Studying the Hydrated Ion in Solution: A Hybrid Forces Molecular Dynamics Study of La3+ Hydration 揭示 SCAN 函数在研究溶液中水合离子方面的性能：La3+ 水合的混合作用力分子动力学研究

IF 2.3 3区化学

International Journal of Quantum Chemistry Pub Date : 2024-10-18 DOI: 10.1002/qua.27499

Niko Prasetyo

引用次数: 0

Investigating the Role of Anions in the Adsorption of Pyrrolidinium Based Ionic Liquids on Pt(111) Surface Using Density Functional Theory 利用密度泛函理论研究阴离子在吡咯烷基离子液体在铂(111)表面吸附过程中的作用

IF 2.3 3区化学

International Journal of Quantum Chemistry Pub Date : 2024-10-15 DOI: 10.1002/qua.27497

Arka Prava Sarkar

{"title":"Investigating the Role of Anions in the Adsorption of Pyrrolidinium Based Ionic Liquids on Pt(111) Surface Using Density Functional Theory","authors":"Arka Prava Sarkar","doi":"10.1002/qua.27497","DOIUrl":"https://doi.org/10.1002/qua.27497","url":null,"abstract":"<div>\u0000 \u0000 The adsorption properties of ionic liquids containing pyrrolidinium cations and various inorganic anions as electrolytes on a platinum surface were analyzed using first principle density functional theory. Three different orientations of the alkyl cation chain were observed during the adsorption process. The strength and structural stability varied between non-fluorinated and fluorinated anions upon adsorption, with oxygen atoms influencing the mechanism of adsorption and driving the structural stability of the anion, while fluorine atoms played a role in determining the orientation of the cation during adsorption. Net atomic charges analysis, electron density difference methods, and electron density accumulation for this complex system were utilized to further investigate these phenomena. The results of this study provide valuable insights into the role of anions in the adsorption behavior of pyrrolidinium-based ionic liquids on platinum surfaces, shedding light on the factors that influence their adsorption properties and structural stability on a molecular level. The findings of this study contribute to a better understanding of the interplay between anions and platinum surfaces in the adsorption of pyrrolidinium based ionic liquids, which can have implications for various applications such as electrochemistry, catalysis, and energy storage.\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"124 20","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-10-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142435483","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

Combinatory Effect of Gemcitabine and 5-Fluorouracil Investigated Through Chemoinformatics and Molecular Dynamics Simulation Against Breast Cancer 通过化疗信息学和分子动力学模拟研究吉西他滨和 5-氟尿嘧啶对乳腺癌的协同作用

IF 2.3 3区化学

International Journal of Quantum Chemistry Pub Date : 2024-10-14 DOI: 10.1002/qua.27498

Sureba Sukumaran, Azar Zochedh, Kaliraj Chandran, Asath Bahadur Sultan, Thandavarayan Kathiresan

{"title":"Combinatory Effect of Gemcitabine and 5-Fluorouracil Investigated Through Chemoinformatics and Molecular Dynamics Simulation Against Breast Cancer","authors":"Sureba Sukumaran, Azar Zochedh, Kaliraj Chandran, Asath Bahadur Sultan, Thandavarayan Kathiresan","doi":"10.1002/qua.27498","DOIUrl":"https://doi.org/10.1002/qua.27498","url":null,"abstract":"<div>\u0000 \u0000 Co-delivering FDA-approved drugs can be less harmful and boost biological activity by targeting different protein mechanism at same time. Gemcitabine and 5-Fluorouracil (GE5F) adduct work together to destroy cancer cells and increase the efficacy in the fight against breast cancer. The basis set B3LYP/6-311 G was utilized in this investigation to improve the structure of GE5F adduct. The natural bond analysis exhibited the intermolecular interactions of the GE5F adduct. Electronic transitions were seen to be π → π*, and theoretical calculations were performed for the ultraviolet to visible spectrum. The energy gap between HOMO and LUMO was used to study the GE5F adduct's structural stability and reactivity; the computed energy gap (ΔE) was 3.912 eV. The Mulliken charge population was assessed and the complex structure's electrostatic potential was established. Weak interactions of the GE5F were assessed using RDG analysis, and topological aspects were investigated using LOL and ELF analysis. Investigating the GE5F adduct's adsorption, distribution, metabolism, excretion, and toxicity properties, the results confirmed that GE5F adduct comes under the safety parameters being a drug-likeness molecule. Molecular docking experiments were conducted using target proteins for breast cancer. The complex molecule had a higher binding affinity as indicated by the docking scores, which validated the better combinatorial interaction between gemcitabine and 5-Fluorouracil. With − 9.4 kcal/mol, the complex molecule's strongest binding capacity was against PARP protein, and stable confirmation was observed through molecular dynamic simulation for 100 ns with four hydrogen bond interactions. These in silico finding will pave a way for in vitro and in vivo experiments with better enhancement of FDA approved drugs.\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"124 20","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-10-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142435308","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

DFT Analysis of Transition Metal (TM) Substitutions on Cu-Based Chalcogenides: Structural, Electronic, and Thermophysical Properties for Interface Thermal Performance and Energy 铜基钙钛矿上过渡金属 (TM) 取代的 DFT 分析：界面热性能和能量的结构、电子和热物理性质

IF 2.3 3区化学

International Journal of Quantum Chemistry Pub Date : 2024-10-12 DOI: 10.1002/qua.27500

Zeesham Abbas, Shafaat Hussain Mirza, Amna Parveen, Muhammad Aslam, Anatoly Zatsepin, Abdelmohsen A. Nassani

{"title":"DFT Analysis of Transition Metal (TM) Substitutions on Cu-Based Chalcogenides: Structural, Electronic, and Thermophysical Properties for Interface Thermal Performance and Energy","authors":"Zeesham Abbas, Shafaat Hussain Mirza, Amna Parveen, Muhammad Aslam, Anatoly Zatsepin, Abdelmohsen A. Nassani","doi":"10.1002/qua.27500","DOIUrl":"https://doi.org/10.1002/qua.27500","url":null,"abstract":"<div>\u0000 \u0000 The current investigation employs first-principles DFT (density functional theory) calculations to examine the influence of transition metal replacements on the structural, thermodynamic, and thermoelectric properties of Cu-based chalcogenides TMCu3Se4 (TM = Nb/Ta/V). The PBE-generalized gradient approximation (GGA) model is utilized to compute the fundamental properties of Cu-based chalcogenides under study. A thorough examination of the energy band structures indicates that these chalcogenides are semiconductor compounds with indirect energy bandgaps. We can infer from the calculated energy band structures that the bandgap values are 1.67, 1.77, and 1.05 eV for NbCu3Se4, TaCu3Se4, and VCu3Se4, respectively. The <math>\u0000 <semantics>\u0000 <mrow>\u0000 <msub>\u0000 <mi>ZT</mi>\u0000 <mi>e</mi>\u0000 </msub>\u0000 </mrow>\u0000 <annotation>$$ {mathrm{ZT}}_e $$</annotation>\u0000 </semantics></math> values for NbCu3Se4, TaCu3Se4, and VCu3Se4 are 0.661, 0.998, and 0.996, respectively. These values make them highly appropriate for usage in thermoelectric (TE) devices. The thermoelectric characteristics of pyrochlore oxides TMCu3Se4 (TM = Nb/Ta/V) suggest that these materials have promising potential for energy-related applications. The analyzed thermodynamic properties demonstrate that the Cu0based chalcogenide materials TMCu3Se4 (TM = Nb/Ta/V) exhibit a notable level of thermal stability.\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"124 20","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-10-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142430048","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

Theoretical Study on the Dissociation Mechanism of Thiophene in the UV Photoabsorption, Ionization, and Electron Attachment Processes 紫外光吸收、电离和电子附着过程中噻吩解离机理的理论研究

IF 2.3 3区化学

International Journal of Quantum Chemistry Pub Date : 2024-10-10 DOI: 10.1002/qua.27503

Hari P. Upadhyaya

{"title":"Theoretical Study on the Dissociation Mechanism of Thiophene in the UV Photoabsorption, Ionization, and Electron Attachment Processes","authors":"Hari P. Upadhyaya","doi":"10.1002/qua.27503","DOIUrl":"https://doi.org/10.1002/qua.27503","url":null,"abstract":"A computational study on the intricate mechanism of thiophene ring-fragmentation (TRF) in the UV photodissociation, dissociative ionization, and dissociative electron attachment process has been performed. The complete fragmentation process is studied using high level G4 composite method for neutral, cationic, and anionic species by elucidating a detailed mechanism for various reaction channels. The study shows that for neutral thiophene, the major pathway is the migration of H atom and subsequent fragmentation through a transition state yielding acetylene (HC≡CH) and H2C=C=S. However, for the thiophene cation, the acetylene (HC≡CH)+H2C=C=S+ channel is a two-step and barrier less process. The onset of CH3+HC=C=C=S channel has been observed in both the thiophene cation and anion which was absent in the neutral analogue. Similarly, the onset of H2S+HC≡C—C≡CH channel has been found to operate only in the thiophene cation. Others, such as HCS and HS elimination channels have been found in all the species showing similar dissociation mechanism. For the thiophene anion, the TRF process is very much similar to that of thiophene cation. However, the reaction enthalpies of the various elimination channels in the anionic species are lower as compared to that of cationic species. During the study, the ionization energies and electron affinities of various molecules/radicals produced during the fragmentation process of thiophene were also computed.","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"124 20","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-10-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/qua.27503","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142429642","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

α,β-C—C—C Agostic Bonding Interactions in Ruthenacyclobutane and π-Complex Assisted Olefin Metathesis Catalyzed by Ruthenium-Alkylidene Complexes 钌-亚烷基络合物催化的钌环丁烷和 π-络合物辅助烯烃 Metathesis 中的α、β-C-C-C Agostic Bonding 相互作用

IF 2.3 3区化学

International Journal of Quantum Chemistry Pub Date : 2024-10-08 DOI: 10.1002/qua.27493

Carmen-Irena Mitan, Valerian Dragutan, Petru Filip

{"title":"α,β-C—C—C Agostic Bonding Interactions in Ruthenacyclobutane and π-Complex Assisted Olefin Metathesis Catalyzed by Ruthenium-Alkylidene Complexes","authors":"Carmen-Irena Mitan, Valerian Dragutan, Petru Filip","doi":"10.1002/qua.27493","DOIUrl":"https://doi.org/10.1002/qua.27493","url":null,"abstract":"Computational aspects of concerted [2+2] oxidative-retrocycloaddition-cycloreversion reaction through ruthenium alkylidene π-complexes and ruthenacyclobutane with α,β-(C—C—C) agostic bonding interactions in olefin metathesis are presented. d6-Ruthenium carbene complexes, with ruthenium in the oxidation state +2, undergo successive [2+2] cycloaddition and cycloreversion steps, through associative, dissociative, or interchange mechanisms. This process involves coordination of the olefin to 16-electron Ru complex followed by phosphine dissociation, or first phosphine dissociation then coordination of the olefin to the 14-electron Ru complex with rearrangement to a ruthenacyclobutane intermediate, followed by symmetrical reverse steps. Donation of σ-electron density from the two C—C σ-bonds to the metal center leads to α,β-(C—C—C) agostic bonds, which stabilized metallacyclobutane as a formally 16-electron complex, with lower energy than the corresponding π-complex. In the transformation from π-complex to ruthenacyclobutane the ruthenium atom is formally oxidized to Ru(IV). The most efficient ligands are those that stabilize the high-oxidation state metallacyclobutane (IV) intermediate relative to the ruthenium carbene.","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"124 20","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-10-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/qua.27493","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142429759","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Computational Study of the Formation of Atmospheric Aerosol Precursors Under Ambient Conditions: A Case Study of the Interaction Between Sea Salt, Water, and Sulfuric Acid Molecules 环境条件下大气气溶胶前体形成的计算研究：海盐、水和硫酸分子之间相互作用的案例研究

IF 2.3 3区化学

International Journal of Quantum Chemistry Pub Date : 2024-10-08 DOI: 10.1002/qua.27489

Dhyani Vadgama, Rohit Srivastava, Satyam Shinde

{"title":"Computational Study of the Formation of Atmospheric Aerosol Precursors Under Ambient Conditions: A Case Study of the Interaction Between Sea Salt, Water, and Sulfuric Acid Molecules","authors":"Dhyani Vadgama, Rohit Srivastava, Satyam Shinde","doi":"10.1002/qua.27489","DOIUrl":"https://doi.org/10.1002/qua.27489","url":null,"abstract":"<div>\u0000 \u0000 Cluster formation has significant implications in atmospheric science and environmental chemistry. These clusters are characterized by complex interactions between their constituents, which influence their structure, stability, and growth. Experimental investigations are difficult for the initial stages of prenucleation cluster formation, which leads to larger aerosols. To understand the formation of clusters, the interactions between sea salts (NaCl, KCl, and MgCl2), water, and sulfuric acid molecules have been investigated. Each step has been comprehensively examined and thermodynamic parameters have been computed using DLPNO-CCSD(T)/CBS//M06-2X/6-311++G(3df,3pd) to find the stabilities of the molecular complexes. Among all complexes, the binding energies of cluster (SS)1(W)1(SA)3 are found to be the lowest due to the formation of HCl, hydrogen bonding, and weak van der Waal forces. Sea salts have shown a more favorable interaction with H2SO4 compared to H2O molecules. The addition of H2SO4 increases the reactivity of the cluster (SS)1(W)n, while the addition of H2O molecules reduces the reactivity of the cluster (SS)1(SA)n. However, further addition of H2SO4 or H2O to the existing cluster (SS)1(W)n(SA)n increases the free energy of formation. Furthermore, the influence of temperature was also investigated, suggesting that complex formation is slightly more favorable at lower temperatures than at higher temperatures. The negative values of thermodynamic parameters indicate, that these complexes are spontaneous and exothermic over the colder regions.\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"124 20","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-10-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142429758","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

Study of the Torquoselectivity of a Set of Unusual Ring-Opening Electrocyclic Reactions: Determination of the Electronic Bonding Structure Through the Methodologies of Natural Bond Orbital Analysis and Quantum Theory of Atoms in Molecules, and Analysis of the Electronic Reaction Mechanism Through Bond Reactivity Descriptors 一组不寻常开环电环反应的环选择性研究：通过自然键轨道分析和分子中原子的量子理论确定电子键结构，并通过键反应性描述符分析电子反应机理

IF 2.3 3区化学

International Journal of Quantum Chemistry Pub Date : 2024-10-07 DOI: 10.1002/qua.27494

Jesús Sánchez-Márquez, Alejandro Morales-Bayuelo

{"title":"Study of the Torquoselectivity of a Set of Unusual Ring-Opening Electrocyclic Reactions: Determination of the Electronic Bonding Structure Through the Methodologies of Natural Bond Orbital Analysis and Quantum Theory of Atoms in Molecules, and Analysis of the Electronic Reaction Mechanism Through Bond Reactivity Descriptors","authors":"Jesús Sánchez-Márquez, Alejandro Morales-Bayuelo","doi":"10.1002/qua.27494","DOIUrl":"https://doi.org/10.1002/qua.27494","url":null,"abstract":"<div>\u0000 \u0000 In this work, we have studied the torquoselectivity of a set of unusual ring-opening electrocyclic reactions that have not been successfully rationalized using models based on orbital symmetry nor have they been explained by steric hindrance. Firstly, the corresponding transition states have been obtained, and it has been verified that the intrinsic reaction coordinates associated with these transition states are consistent with the reactants and products of the reactions studied. This has allowed us to theoretically calculate the reaction barriers (with their corresponding thermal corrections) and compare them with the corresponding experimental values. In a second step, we have analyzed the electronic bonding structure using the methodologies of Natural Bond Orbital Analysis and Quantum Theory of Atoms in Molecules, searching for interactions that may significantly stabilize the transition states. Finally, we have analyzed the reactivity using a recent model that has allowed us to calculate the corresponding bond reactivity descriptors.\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"124 20","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142429450","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

Captodative Versus Push-Pull Aromatic Cyclopentadienyl Derivatives 捕获式与推拉式芳香环戊二烯衍生物

IF 2.3 3区化学

International Journal of Quantum Chemistry Pub Date : 2024-10-04 DOI: 10.1002/qua.27490

B. A. Shainyan

引用次数: 0