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

Performance of Minnesota Functionals on Vibrational Frequency 明尼苏达函数在振动频率上的表现

IF 2.3 3区化学

International Journal of Quantum Chemistry Pub Date : 2024-11-08 DOI: 10.1002/qua.27516

Jiaxu Wang, Cheng Zhang, Yaqi Li, Yini Zhou, Yuanyuan Shu, Songping Liang, Gaihua Zhang, Zhonghua Liu, Ying Wang

{"title":"Performance of Minnesota Functionals on Vibrational Frequency","authors":"Jiaxu Wang, Cheng Zhang, Yaqi Li, Yini Zhou, Yuanyuan Shu, Songping Liang, Gaihua Zhang, Zhonghua Liu, Ying Wang","doi":"10.1002/qua.27516","DOIUrl":"https://doi.org/10.1002/qua.27516","url":null,"abstract":"<div>\u0000 \u0000 <p>Molecular geometry and harmonic frequency calculations are essential in thermochemical computations, with density functional theory (DFT) being widely employed for vibrational frequency predictions due to its efficiency and accuracy. In this study, we assessed the precision of 28 Minnesota based functionals with three different basis sets using the VIBFREQ1295 dataset. Scaling factors are necessary for predicting fundamental frequencies, global scaling factors were fitted by using F38/10 and VIBFREQ1295 datasets. The superior performing functionals were then fitted based on vibrational frequency ranges to obtain frequency-range-specific scaling factors. We observed consistent outlier across various model chemistries in vibrational frequency predictions, with alternative scaling factors showing minimal impact on reducing outlier occurrences. Besides, large basis sets are not indispensably required for fundamental frequency predictions. M06-L, revM06-L, SOGGA11-X, PW6B95-D3(BJ), CF22D, and M06-2X consistently exhibit excellent performance across the three basis sets. When using frequency-range-specific scaling factors, the root mean squard errors (RMSEs) and median absolute errors (MedAEs) of almost all the selected functionals were reduced. PW6B95-D3(BJ), CF22D, and MN12-SX exhibited the lowest RMSEs. Comparisons were also done for different data classifications; the dataset was classified by the elements of the molecules, vibrational frequency intervals, and vibrational modes.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"124 22","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-11-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142674021","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

Exploring Chlorinated Solvents as Electrolytes for Lithium Metal Batteries: A DFT and MD Study 探索氯化溶剂作为锂金属电池的电解质：DFT 和 MD 研究

IF 2.3 3区化学

International Journal of Quantum Chemistry Pub Date : 2024-11-04 DOI: 10.1002/qua.27515

Zhe Li, Jingwei Zhang, Weiwei Xie, Qing Zhao

{"title":"Exploring Chlorinated Solvents as Electrolytes for Lithium Metal Batteries: A DFT and MD Study","authors":"Zhe Li, Jingwei Zhang, Weiwei Xie, Qing Zhao","doi":"10.1002/qua.27515","DOIUrl":"https://doi.org/10.1002/qua.27515","url":null,"abstract":"<div>\u0000 \u0000 <p>Electrolytes with fluorinated solvents have been regarded as a promising strategy to stabilize high-voltage cathodes and the interphase of lithium anode in lithium metal batteries (LMBs). However, the rigorous synthesis approach and high cost have led to a demand for developing cost-effective solvents with suitable properties for LMBs. Herein, we explored the possibility of using chlorinate solvents as electrolytes using density functional theory (DFT) and classical molecular dynamics (MD) simulation. Taking ether (1,2-dimethoxyethane [DME], 1,3-dioxolane [DOL]), carbonate (dimethyl carbonate [DMC], and ethylene carbonate [EC]) as examples, we first compared the energy variation of the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) upon Cl and F substitution. In particular, we found that 1,2-bis(chloromethoxy)ethane (DME-2Cl-2) has the lowest HOMO and the highest LUMO level among the chlorinated DME after coordinating with Li<sup>+</sup>, enabling a potentially wide voltage stability. Further MD simulation reveals that lithium ions in DME-2Cl-2 has a weaker solvation coordination with solvents but stronger interaction with anions than DME and 1,2-bis(Fluoromethoxy)ethane (DME-2F-2), which is more beneficial for forming stable anion-derived solid electrolyte interphase (SEI). Our findings suggest that chlorinated solvents can be used as promising electrolytes for LMBs.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"124 21","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-11-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142574091","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

Dihydro-1H-Pyrazoles as Donor Blocks in Donor–Acceptor Chromophores for Electro-Optics: A DFT Study of Hyperpolaizability and Electronic Excitations 二氢-1H-吡唑作为用于电光学的供体-受体色团中的供体嵌段：超光化性和电子激发的 DFT 研究

IF 2.3 3区化学

International Journal of Quantum Chemistry Pub Date : 2024-11-04 DOI: 10.1002/qua.27511

Roman Ishchenko, Vladimir Shelkovnikov

引用次数: 0

Evaluating Electronic Properties of Self-Assembled Indium Phosphide Nanomaterials as High-Efficient Solar Cell 评估作为高效太阳能电池的自组装磷化铟纳米材料的电子特性

IF 2.3 3区化学

International Journal of Quantum Chemistry Pub Date : 2024-11-02 DOI: 10.1002/qua.27513

Run-Ning Zhao, Hua Jin, Fan Lin, Ju-Guang Han

{"title":"Evaluating Electronic Properties of Self-Assembled Indium Phosphide Nanomaterials as High-Efficient Solar Cell","authors":"Run-Ning Zhao, Hua Jin, Fan Lin, Ju-Guang Han","doi":"10.1002/qua.27513","DOIUrl":"https://doi.org/10.1002/qua.27513","url":null,"abstract":"<div>\u0000 \u0000 <p>Geometries and electronic properties associated with relative stabilities and energy gaps of porous (InP)<sub>12n</sub> (<i>n</i> = 1–12) nanoclusters (NCs) (nanowires and nanosheets) are systemically studied by density functional method. The relative stabilities of (InP)<sub>12n</sub> NCs through the calculated fragmentation energies and cluster-binding energies are determined and discussed. Interestingly, the calculated energy gaps of (InP)<sub>12n</sub> nanowires and nanosheets are localized at regions of visible light energy ranges. (InP)<sub>12n</sub> are relatively wide-band semiconductor solar energy nanomaterial. The calculated density of states reveals large-sized porous (InP)<sub>12n</sub> nanosheets and nanowires with narrow pore size distribution and slight thickness and a large surface area manifest ultrahigh specific capacitance of trapping solar light energies and high light-to-electricity conversion efficiencies in solar energy absorption or conversion or photovoltaicsm. Particularly, (InP)<sub>12n</sub> NCs maintain their elemental properties of individual (InP)<sub>12</sub> clusters in the energy gaps of (InP)<sub>12n</sub> (<i>n</i> > 4). NCs are almost independent of variable sizes. Specifically, the size-dependent charge transfers of In atoms in (InP)<sub>12n</sub> NCs exhibit that ionic and covalent bonding exist in (InP)<sub>12n</sub> NCs and can stabilize (InP)<sub>12n</sub> NCs. Comparison with experiment results available is made.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"124 21","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-11-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142565478","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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Generation of Database of Polymer Acceptors and Machine Learning-Assisted Screening of Efficient Candidates 生成聚合物受体数据库和机器学习辅助筛选高效候选物质

IF 2.3 3区化学

International Journal of Quantum Chemistry Pub Date : 2024-10-30 DOI: 10.1002/qua.27510

Mudassir Hussain Tahir, Naeem-Ul-Haq Khan, Khalid M. Elhindi

引用次数: 0

DFT Computation, Spectroscopic, Hirshfeld Surface, Docking and Topological Analysis on 2,2,5-Trimethyl-1,3-Dioxane-5-Carboxylic Acid as Potent Anti-Cancer Agent 作为强效抗癌剂的 2,2,5-三甲基-1,3-二恶烷-5-羧酸的 DFT 计算、光谱、Hirshfeld 表面、对接和拓扑分析

IF 2.3 3区化学

International Journal of Quantum Chemistry Pub Date : 2024-10-29 DOI: 10.1002/qua.27509

J. Senthil kumar, N. Karthik, S. Sumathi, N. Siva Jyothi, S. Saranya, S. Jeyavijayan

{"title":"DFT Computation, Spectroscopic, Hirshfeld Surface, Docking and Topological Analysis on 2,2,5-Trimethyl-1,3-Dioxane-5-Carboxylic Acid as Potent Anti-Cancer Agent","authors":"J. Senthil kumar, N. Karthik, S. Sumathi, N. Siva Jyothi, S. Saranya, S. Jeyavijayan","doi":"10.1002/qua.27509","DOIUrl":"https://doi.org/10.1002/qua.27509","url":null,"abstract":"<div>\u0000 \u0000 <p>The 2,2,5-trimethyl-1,3-dioxane-5-carboxylic acid (TDCA) using both theoretical and experimental methods have been studied. The sample has been subjected to XRD, FTIR, FT-Raman, (C<sup>13</sup> and H<sup>1</sup>) NMR, and UV–vis spectrum analysis. Then, theoretical calculations have been performed at the DFT/B3LYP/6-311++G(d,p) higher based scale. The theoretical and experimental geometrical parameters and frequencies have been compared well. Theoretical and experimental NMR chemical shifts have been determined. Absorption wavelengths of UV–Vis spectrum were experimentally measured and compared with TD-DFT predictions. Detailed explanations have been given for frontier molecular orbitals, low density gradient, distribution of Mulliken charges, molecular electrostatic potential (MEP), RDG, localized orbital location, and electron localized activities. Based on the studied 2D image of the Hirschfield surfaces, H···H (65.6%) and O···H/H···O (33.6%) are found as the controlling interactions. A high binding affinity of −6.5 Kcal/mol has been calculated against 4OAR protein. These theoretical findings of the molecule may be used as an anticancer drug candidate, which helps to explain the structural stability, reactivity and anticancer potential of TDCA. High drug affinity for the TDCA has been detected by in silico ADMET prediction.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"124 21","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-10-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142525647","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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Revealing the Response of Structure and Decomposition Behaviors of 1, 1′-Azobis-1, 2, 3-Triazole to Pressure: A Theoretical Study 揭示 1, 1′-偶氮二咪唑-1, 2, 3-三唑的结构和分解行为对压力的响应：理论研究

IF 2.3 3区化学

International Journal of Quantum Chemistry Pub Date : 2024-10-29 DOI: 10.1002/qua.27502

Zhi-Ming Guo, Xi Gang, Xian-Zhen Jia

{"title":"Revealing the Response of Structure and Decomposition Behaviors of 1, 1′-Azobis-1, 2, 3-Triazole to Pressure: A Theoretical Study","authors":"Zhi-Ming Guo, Xi Gang, Xian-Zhen Jia","doi":"10.1002/qua.27502","DOIUrl":"https://doi.org/10.1002/qua.27502","url":null,"abstract":"<div>\u0000 \u0000 <p>1, 1′-azobis-1, 2, 3-triazole (C<sub>4</sub>H<sub>4</sub>N<sub>8</sub>, N8) is a novel nitrogen-rich energetic material with excellent detonation performance, which has received widespread interest. Inspired by recent theories and experiments, the dependence of structural, vibrational, and electronic properties on high pressure up to 10 GPa was systematically investigated using periodic DFT calculations. It was found that the optimized structure belonged to the <i>cis</i>-N8 structure through comparing the theoretical IR with experimental IR spectra. The third-order Birch–Murnaghan equation of state for N8 was obtained up to 10 GPa, where the bulk modulus and its pressure derivative were 10.91 GPa and 7.689, respectively. More importantly, the pressure dependence of Laplacian bond order indicated that the five-membered ring opening was the first step in the decomposition process, and that high pressure could inhibit the decomposition process of N8 due to the reinforcement of non-covalent interactions. The present work could deepen the understanding of the energetic materials N8 under high pressure, and is of great significance to the blasting and detonation applications of N8.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"124 21","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-10-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142525648","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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First-Principles Calculation of SnSe2 Material as Anode Material of Zinc Ion Battery 作为锌离子电池负极材料的 SnSe2 材料的第一原理计算

IF 2.3 3区化学

International Journal of Quantum Chemistry Pub Date : 2024-10-28 DOI: 10.1002/qua.27508

Ensong Zhong, Wenbo Liu

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Shannon Wavelet-Based Approximation Scheme for Information Entropy Integrals in Confined Domain 基于香农小波的封闭域信息熵积分近似方案

IF 2.3 3区化学

International Journal of Quantum Chemistry Pub Date : 2024-10-28 DOI: 10.1002/qua.27496

Sayan Banik

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Molecular Simulation and Impact of Solvent-Based Analysis of 2-Methoxy-4-Allylphenol (Eugenol) Targeting Progesterone Receptor for Breast Cancer Therapy 以孕酮受体为靶向治疗乳腺癌的 2-甲氧基-4-烯丙基苯酚（丁香酚）的分子模拟和基于溶剂的影响分析

IF 2.3 3区化学

International Journal of Quantum Chemistry Pub Date : 2024-10-26 DOI: 10.1002/qua.27506

Karthick Arumugam, Azar Zochedh, Kaliraj Chandran, Asath Bahadur Sultan, Thandavarayan Kathiresan

{"title":"Molecular Simulation and Impact of Solvent-Based Analysis of 2-Methoxy-4-Allylphenol (Eugenol) Targeting Progesterone Receptor for Breast Cancer Therapy","authors":"Karthick Arumugam, Azar Zochedh, Kaliraj Chandran, Asath Bahadur Sultan, Thandavarayan Kathiresan","doi":"10.1002/qua.27506","DOIUrl":"https://doi.org/10.1002/qua.27506","url":null,"abstract":"<div>\u0000 \u0000 <p>Breast cancer is a leading cause of cancer-related morbidity and mortality among women globally. It arises from the abnormal proliferation of cells within breast tissue and can manifest in several subtypes, classified by the expression of hormone receptors. The main objective of this work is to assess the effect of solvent on 2-methoxy-4-allylphenol's (2M4AP) in quantum chemical calculations and ability of 2M4AP to bind with the proteins associated with breast cancer. The non-toxic nature of 2M4AP was initially validated through drug-likeness studies and it complies with Lipinski's criteria. The optimization of 2M4AP structure was carried out in gas and liquid phase in DFT technique with B3LYP/6-311++G (d, p) level. Then the electronic spectrum was calculated in TD-DFT technique and the transition was determined to be <i>n</i> → <i>σ</i>*. The steadiness, charge dispersal and electronic properties were assessed and the band energy value was calculated to be 5.58 eV (gas) and 5.64 eV (liquid), exhibiting a stable confirmation of 2M4AP structure. Topological characteristics exhibited the intermolecular connections of 2M4AP along with electronic features. From the simulated results, the effect of solvent (water) in 2M4AP was very minimal and the structure is stable in both gas and liquid phase. Further, the docking studies, 2M4AP exhibited highest binding score of −7.3 kcal/mol with progesterone receptor, confirming the better ability of 2M4AP to react in hormone-positive breast cancer. The Ramachandran plot confirms the stability of interacted amino acids with the ligand molecule. Thus, 2M4AP can be considered as a potent candidate for treatment of breast cancer after clinical studies.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"124 21","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-10-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142525456","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