International Journal of Quantum Chemistry最新文献_第2页

Investigation of the Structural, Mechanical, Thermal, and Magneto-Electronic Properties of Promising Ferrite Spinel Oxides XFe2O4 (X = Ge and Sm): A First-Principle Approach 有前途的铁氧体尖晶石氧化物 XFe2O4（X = Ge 和 Sm）的结构、机械、热和磁电子特性研究：第一原理方法

IF 2.3 3区化学

International Journal of Quantum Chemistry Pub Date : 2025-01-24 DOI: 10.1002/qua.70009

Tahira Bashir, Khalid M. Alotaibi, Sajad Ali, Hayat Ullah, Kashif Safeen, Akif Safeen, Immad-Uddin, Yousuf Iqbal, Syed Taj Ud Din

{"title":"Investigation of the Structural, Mechanical, Thermal, and Magneto-Electronic Properties of Promising Ferrite Spinel Oxides XFe2O4 (X = Ge and Sm): A First-Principle Approach","authors":"Tahira Bashir, Khalid M. Alotaibi, Sajad Ali, Hayat Ullah, Kashif Safeen, Akif Safeen,  Immad-Uddin, Yousuf Iqbal, Syed Taj Ud Din","doi":"10.1002/qua.70009","DOIUrl":"https://doi.org/10.1002/qua.70009","url":null,"abstract":"<div>\u0000 \u0000 This study employs first-principles computations to analyze ferrite spinels GeFe2O4 and SmFe2O4 using density functional theory (DFT). Structural stability calculations reveal that GeFe2O4 favors an antiferromagnetic phase, while SmFe2O4 stabilizes in a ferrimagnetic phase. Both compounds are elastically stable and ductile, and exhibit lattice constants consistent with experimental values, validating the reliability of the calculations. A significant drop in Debye temperature (from 495 to 233 K) occurs when Ge is replaced by Sm, while high melting temperatures indicate thermal stability over broad temperature ranges. The spin-polarized electronic band structure confirms the metallic nature of both materials. Furthermore, the Curie temperature and magnetic moment of SmFe2O4, calculated using Generalized Gradient Approximation (GGA + U) and the Heyd–Scuseria–Ernzerhof (HSE) methods, underline its potential for spintronic applications.\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"125 3","pages":""},"PeriodicalIF":2.3,"publicationDate":"2025-01-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143118780","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 of Halogen Anion Batteries With Ultra-Thin InSe

IF 2.3 3区化学

International Journal of Quantum Chemistry Pub Date : 2025-01-22 DOI: 10.1002/qua.70012

Xin Wei, Fengjun Liu, Mengyu Zhu, Lin Wang, Maolin Sha

{"title":"Theoretical Study of Halogen Anion Batteries With Ultra-Thin InSe","authors":"Xin Wei, Fengjun Liu, Mengyu Zhu, Lin Wang, Maolin Sha","doi":"10.1002/qua.70012","DOIUrl":"https://doi.org/10.1002/qua.70012","url":null,"abstract":"<div>\u0000 \u0000 We systematically explored the adsorption, diffusion, thermodynamics stability, and electrochemical performance of halogen anions (F−, Cl−, Br−, I−) on monolayer InSe using first-principles calculations. F−, due to its strong electronegativity, has a destructive effect on the surface. The rank of the adsorption ability of other three anions is Cl− > Br− > I− according to the value of adsorption energy, which is agreement with their electronegativity strength. It was found that the halogen anions exhibited excellent diffusion performance with low diffusion energy barriers. Cl− can adsorb up to three layer showing an excellent theoretical capacity of 415 mA h g−1, while Br− and I− cannot obtain a stable structure when the coverage exceeds 1 and (2/3) layer. In summary, this study evaluates a prospective electrode material and establishes a theoretical foundation for the development of novel rechargeable batteries.\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"125 3","pages":""},"PeriodicalIF":2.3,"publicationDate":"2025-01-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143117973","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}

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Studying the Structural, Electronic, and Magnetic Properties of Co2CrGa1 − xAlx Full Heusler Alloys Through Density Functional Theory and Monte Carlo Simulation

IF 2.3 3区化学

International Journal of Quantum Chemistry Pub Date : 2025-01-22 DOI: 10.1002/qua.70013

Ali Almahmoud, Amer Almahmoud, Abdalla Obeidat, Maen Gharaibeh

{"title":"Studying the Structural, Electronic, and Magnetic Properties of Co2CrGa1 − xAlx Full Heusler Alloys Through Density Functional Theory and Monte Carlo Simulation","authors":"Ali Almahmoud, Amer Almahmoud, Abdalla Obeidat, Maen Gharaibeh","doi":"10.1002/qua.70013","DOIUrl":"https://doi.org/10.1002/qua.70013","url":null,"abstract":"<div>\u0000 \u0000 Monte Carlo (MC) simulation and density functional theory (DFT) were employed to investigate the structural, mechanical, thermomagnetic, and electronic properties of the Co2CrGa1−xAlx (x = 0, 0.25, 0.50, 0.75, and 1.0) full Heusler alloys. Both the pristine and doped configurations demonstrate the L21 prototype, and there is an observable decrease in the lattice parameter as the Al concentration rises. Electronic analysis was performed in Wien2k using the Perdew–Burke–Ernzerhof of generalized gradient approximation (GGA-PBE), the modified Becke–Johnson GGA (mBJ-GGA), and the PBEsol functional, which revealed a band gap in the spin-down states of both structures by studying the band structure and density of states. The phonon dispersion relation was studied to ensure the stability of the alloy. The magnetic moments in pristine configurations closely resemble those in doped structures, with minimal changes in exchange interaction parameters. The obtained Curie temperature, determined through the MC method, falls within the range of 321–500 K. Finally, studying the magnetic properties of the Heusler alloys can contribute to advancements in spintronics and other magnetic applications.\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"125 3","pages":""},"PeriodicalIF":2.3,"publicationDate":"2025-01-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143118035","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}

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Molecular Design and Theoretical Study on Dioxadiazine Energetic Compounds Involving Intramolecular Hydrogen Bonds

IF 2.3 3区化学

International Journal of Quantum Chemistry Pub Date : 2025-01-13 DOI: 10.1002/qua.70011

Shuangfei Zhu, Yao Li, Zixuan Yang, Shufen Zheng, Shuhai Zhang, Yang Liu, Yahong Chen

{"title":"Molecular Design and Theoretical Study on Dioxadiazine Energetic Compounds Involving Intramolecular Hydrogen Bonds","authors":"Shuangfei Zhu, Yao Li, Zixuan Yang, Shufen Zheng, Shuhai Zhang, Yang Liu, Yahong Chen","doi":"10.1002/qua.70011","DOIUrl":"https://doi.org/10.1002/qua.70011","url":null,"abstract":"<div>\u0000 \u0000 The high nitrogen and high oxygen content of energetic dioxadiazine compounds makes them exhibit high detonation performance and good stability, showing possible application in both military and civilian fields. Energetic dioxadiazine compounds with intramolecular hydrogen bonds were designed and optimized, while introducing —NH2, —NHNO2, —CH3, —NO2, and —OH as modified groups. The bond order, density, enthalpy of formation, stability, detonation performance and inter/intramolecular interactions were analyzed. Results showed that the skeleton of 1,4,2,6-dioxadiazine and 1,4,2,5-dioxadiazine had good stability and symmetrical structure. Analysis of bond length revealed the strong hydrogen bonding between the hydroxyl group and dioxadiazine ring. The introduction of —NH2 and —OH groups proved beneficial in increasing molecular planarity. Bond order analysis, molecular electrostatic potential (ESP) analysis and detonation parameter calculations showed that B5 and C5 have good stability and detonation properties. Crystal structure prediction suggested that B5 would most likely crystallize in monoclinic (P21 space group) while C5 would crystallize in orthorhombic (Pbca space group). Hirshfeld surface analysis indicated strong O···H and N···H interactions for compounds B5 and C5. The above results have a positive promoting effect on obtaining high-energy dioxadiazine compounds with high stability.\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"125 2","pages":""},"PeriodicalIF":2.3,"publicationDate":"2025-01-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143114715","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

Influence of Iodine Substitutions on the Photophysical Properties of Rhenium(I) Tricarbonyl Complexes With Pyridine Schiff Base (PSB-IHB)

IF 2.3 3区化学

International Journal of Quantum Chemistry Pub Date : 2025-01-08 DOI: 10.1002/qua.70005

Rosaly Morales-Guevara, Dayán Páez-Hernández, Evys Ancede-Gallardo, Alexander Carreño

{"title":"Influence of Iodine Substitutions on the Photophysical Properties of Rhenium(I) Tricarbonyl Complexes With Pyridine Schiff Base (PSB-IHB)","authors":"Rosaly Morales-Guevara, Dayán Páez-Hernández, Evys Ancede-Gallardo, Alexander Carreño","doi":"10.1002/qua.70005","DOIUrl":"https://doi.org/10.1002/qua.70005","url":null,"abstract":"<div>\u0000 \u0000 This theoretical investigation aims to evaluate the influence of iodine substitutions on the phenolic moiety of the pyridine Schiff bases harboring an intramolecular hydrogen bond (PSB-IHB) ancillary ligand within the monocationic. fac-[Re(CO)3(N,N)(PSB-IHB)]+ architecture on photophysical properties, particularly emission range. Optimized structures of two Re(I) tricarbonyl complexes (C1 and C2) were analyzed, revealing a distorted octahedral coordination geometry. Geometric parameters were compared with experimental data from analogous complexes. NBO analysis confirmed the presence of intramolecular hydrogen bonds (IHBs) in both singlet and triplet states, providing significant stabilization. Theoretical calculations predicted three distinct absorption bands for all complexes in dichloromethane, indicating substantial electronic delocalization between the pyridinic and phenolic rings via the azomethine group. These findings underscore the crucial role of delocalization and donor–acceptor interactions in stabilizing Re(I) tricarbonyl complexes and their impact on photophysical properties. Emissions calculated for the C1 and C2 complexes were observed within the range of 632–643 nm. The presence of IHBs was found to be essential for modulating photophysical properties, with emissions attributed to ligand-to-ligand charge transfer transitions.\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"125 2","pages":""},"PeriodicalIF":2.3,"publicationDate":"2025-01-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143113528","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

Scattering of Electrons and Positrons by Nitrogen Dioxide

IF 2.3 3区化学

International Journal of Quantum Chemistry Pub Date : 2025-01-03 DOI: 10.1002/qua.27475

Tusher Kumer, M. Shorifuddoza, Pretam K. Das, Hiroshi Watabe, Mehrdad Shahmohammadi Beni, A. K. Fazlul Haque, M. Alfaz Uddin

{"title":"Scattering of Electrons and Positrons by Nitrogen Dioxide","authors":"Tusher Kumer, M. Shorifuddoza, Pretam K. Das, Hiroshi Watabe, Mehrdad Shahmohammadi Beni, A. K. Fazlul Haque, M. Alfaz Uddin","doi":"10.1002/qua.27475","DOIUrl":"https://doi.org/10.1002/qua.27475","url":null,"abstract":"<div>\u0000 \u0000 This study presents a comprehensive theoretical investigation into the scattering of electrons and positrons from nitrogen dioxide (NO2) molecules across a broad energy ranging from 1 eV to 1 MeV. The focus of the analysis encompasses a variety of cross-sections, including differential, integrated elastic, inelastic, total ionization, total, momentum transfer and viscosity. Additionally, the study explores the spin polarization effects within electron/positron-NO2 scattering events. Utilizing a combination of relativistic Dirac partial wave analysis, the independent atom model (IAM), and the screening adjusted independent atom model (IAMS), this research achieves a refined understanding of scattering mechanisms. Comparative assessments with prior theoretical and empirical findings reveal that the IAM approach yields lesser accuracy at lower energies, while maintaining commendable agreement with existing data at medium to high energies. The insights and methodologies developed herein are anticipated to contribute significantly to the advancement of future research in this domain.\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"125 1","pages":""},"PeriodicalIF":2.3,"publicationDate":"2025-01-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143111257","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}

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Directed Covalent Bond in Group 16 Dihydrides

IF 2.3 3区化学

International Journal of Quantum Chemistry Pub Date : 2025-01-03 DOI: 10.1002/qua.70003

Michiko Atsumi

{"title":"Directed Covalent Bond in Group 16 Dihydrides","authors":"Michiko Atsumi","doi":"10.1002/qua.70003","DOIUrl":"https://doi.org/10.1002/qua.70003","url":null,"abstract":"The chemical bond lengths and angles of group 16 dihydrides were investigated. The relativistic effects are essential for heavy elements molecules calculations. Here we implement two relativistic effects, that is, scalar relativistic effects and spin-orbit coupled zero-order regular approximation. Concerning molecular symmetry, scalar relativistic effects and spin-orbit relativistic effects show different descriptions. They are single group and double group, respectively. In addition, non-relativistic effects were used for very weak relativistic effects on molecules and for comparing with and without relativistic effects for heavy element molecules. From H2O to PoH2, the bonding lengths and angles are due to sp hybridization orbitals, while LvH<math>\u0000 <semantics>\u0000 <mrow>\u0000 <msub>\u0000 <mrow>\u0000 <mo> </mo>\u0000 </mrow>\u0000 <mrow>\u0000 <mn>2</mn>\u0000 </mrow>\u0000 </msub>\u0000 </mrow>\u0000 <annotation>$$ {}_2 $$</annotation>\u0000 </semantics></math> is mainly due to p-orbital bonding, resulting in a different configuration of bond lengths and angles than other group 16 dihydrides. The chemical bonding of group 16 dihydrides was analyzed from a single group point of view by operating the double group results to a single group.","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"125 1","pages":""},"PeriodicalIF":2.3,"publicationDate":"2025-01-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/qua.70003","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143111258","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

Spectroscopic, DFT, In Silico, and Estimation of Biological Activity of 2,4-Dichloro-6,7-Dimethoxyquinazoline as a Potential Anti-Alzheimer's Disease Therapeutic Agent

IF 2.3 3区化学

International Journal of Quantum Chemistry Pub Date : 2024-12-30 DOI: 10.1002/qua.70006

Karthikeyan Asokan, Sumathi Sivaraman, Karthik Nallasamy, Jeyavijayan Subbiah, Selvarengan Paranthaman

{"title":"Spectroscopic, DFT, In Silico, and Estimation of Biological Activity of 2,4-Dichloro-6,7-Dimethoxyquinazoline as a Potential Anti-Alzheimer's Disease Therapeutic Agent","authors":"Karthikeyan Asokan, Sumathi Sivaraman, Karthik Nallasamy, Jeyavijayan Subbiah, Selvarengan Paranthaman","doi":"10.1002/qua.70006","DOIUrl":"https://doi.org/10.1002/qua.70006","url":null,"abstract":"<div>\u0000 \u0000 Alzheimer's disease (AD) is a chronic neurodegenerative disorder characterized by progressive cognitive and behavioral decline. In this study, 2,4-dichloro-6,7-dimethoxyquinazoline (DCDQ) was extensively analyzed using a combination of spectroscopic and computational approaches. Geometric parameters and vibrational modes were computed using DFT/B3LYP/6-311++G(d,p), and experimental FT-IR, FT-Raman, and UV–vis spectrum confirmed the compound's structural properties. Time-dependent DFT (TD-DFT) calculations provided insights into the electronic structure, including HOMO-LUMO energies and global reactivity descriptors. Molecular electrostatic potential (MEP) analysis and Mulliken population studies identified reactive sites and bonding characteristics, while NBO analysis revealed significant hyperconjugative interactions contributing to stability. Advanced topological analyses (ELF, LOL, NCI, and RDG) and QTAIM studies were performed using Multiwfn software to explore the compound's electron density distribution. Biological relevance was established through molecular docking studies, which highlighted a strong binding affinity of DCDQ with the 4EY7 protein (binding energy: −8.2 kcal/mol), suggesting its potential as a potent acetylcholinesterase (AChE) inhibitor. Molecular dynamics simulations further validated the stability of the protein-ligand interaction. ADMET predictions also supported favorable pharmacokinetic and safety profiles of DCDQ. These findings collectively demonstrate the potential of DCDQ as a promising lead compound for the treatment of Alzheimer's disease, offering a solid foundation for future therapeutic development.\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"125 1","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-12-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143120914","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}

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Configurational and Conformational Studies of Quinolizidine and Beta-Carboline Moieties in the Corynanthe-Tryptamine Alkaloids

IF 2.3 3区化学

International Journal of Quantum Chemistry Pub Date : 2024-12-27 DOI: 10.1002/qua.70008

Dmitry A. Grigoriev, Valentin A. Semenov, Luc Angenot, Leonid B. Krivdin

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Electronic and Magnetic Properties of Small Nickel Clusters Nin (n ≤ 15): First Principle Study

IF 2.3 3区化学

International Journal of Quantum Chemistry Pub Date : 2024-12-27 DOI: 10.1002/qua.70007

M. Chibani, S. Benamara, H. Zitoune, M. Lasmi, L. Benchalal, L. Lamiri, M. Samah

引用次数: 0