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Elucidating the Hydrolysis and Polymerization Reactions of Al3+-Solvated Molecules by Reactive Molecular Dynamics Simulation 通过反应分子动力学模拟阐明 Al3+ 溶剂分子的水解和聚合反应
IF 2.3 3区 化学 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-09-16 DOI: 10.1002/qua.27483
Feng Liu, Qi Zhao, Yuguo Xia, Xiuling Jiao, Dairong Chen

Utilizing the reactive molecular dynamics (ReaxFF MD) simulation, we conducted a comprehensive study on the impact of basicity (OH/Al3+ ratio), concentration, and temperature on the hydrolysis and polymerization reactions of Al3+-solvated molecules. Through simulations, we analyzed the structural changes, energy fluctuations of the system, and the evolution patterns of reaction products under different parameters, which were subsequently validated by experimental data. The research results indicate that hydroxide ions in the solution directly influence the breakage of OH bonds in the coordinating water molecules of solvated aluminum ions. This, in turn, affects the number of H2O and OH ions coordinated with Al3+, leading to changes in hydrolysis products. Additionally, the number of OH ions surrounding Al3+ affects the electrostatic repulsion, making it easier for polymerization reactions to occur as the system approaches the point of zero charge. On the other hand, an increase in concentration and temperature enhances the frequency of cluster collisions, thus contributing to an increase in polymerization degree. The experimental results align closely with our simulated predictions. As the pH value increases, the particle size exhibits a trend of first increasing and then decreasing, reaching a maximum at the point of zero charge. Simultaneously, an increase in concentration also prompts an increase in particle size. The combination of these empirical results with simulations enhances the credibility and reliability of our model's predictive capabilities. This study not only expands our understanding of the relevant chemical reaction processes but also provides important theoretical support for practical applications in related fields.

利用反应分子动力学(ReaxFF MD)模拟,我们全面研究了碱度(OH-/Al3+ 比)、浓度和温度对 Al3+ 溶剂分子水解和聚合反应的影响。通过模拟,我们分析了不同参数下体系的结构变化、能量波动以及反应产物的演化规律,并随后通过实验数据进行了验证。研究结果表明,溶液中的氢氧根离子直接影响溶解铝离子配位水分子中 OH 键的断裂。这反过来又会影响与 Al3+ 配位的 H2O 和 OH- 离子的数量,从而导致水解产物的变化。此外,Al3+ 周围 OH- 离子的数量也会影响静电斥力,从而在体系接近零电荷点时更容易发生聚合反应。另一方面,浓度和温度的增加会提高团簇碰撞的频率,从而有助于提高聚合度。实验结果与我们的模拟预测非常吻合。随着 pH 值的增加,粒径呈现先增大后减小的趋势,并在零电荷点达到最大值。同时,浓度的增加也会促使粒径增大。这些经验结果与模拟相结合,增强了我们模型预测能力的可信度和可靠性。这项研究不仅拓展了我们对相关化学反应过程的理解,还为相关领域的实际应用提供了重要的理论支持。
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引用次数: 0
Spectrum-Based Topological Indices and Their QSPR Studies of Nonsteroidal Anti-Inflammatory Drugs 基于光谱的非甾体抗炎药拓扑指标及其 QSPR 研究
IF 2.3 3区 化学 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-09-14 DOI: 10.1002/qua.27472
K. Pattabiraman, P. Danesh

Spectrum-based topological indices (eigenvalue-based topological indices), a valuable tool for analyzing molecular structure. These topological indices are metrics that reflect the inherent characteristics of chemical substances, were employed in conjunction with quantitative structure-property relationship (QSPR) to investigate nonsteroidal anti-inflammatory drugs (NSAIDs) which are used toalleviate or eliminate pain sensations in affected areas. We have to use mathematica to compute various eigenvalue-based indices and utilized statistical software to identify correlations between these indices and key physical properties of NSAIDs. The analysis revealed that specific indices, including EFZS$$ {E}_{FZS} $$ index, ρFZS$$ {rho}_{FZS} $$ index, EISIS$$ {E}_{ISIS} $$ index, and EABCS$$ {E}_{ABCS} $$ index exhibited strong associations with properties like complexity and refractivity, boiling point, polarity, and molar weight, respectively.

基于光谱的拓扑指数(基于特征值的拓扑指数)是分析分子结构的重要工具。这些拓扑指数是反映化学物质固有特征的度量指标,我们将其与定量结构-性质关系(QSPR)相结合,用于研究非甾体抗炎药(NSAIDs),这些药物可用于减轻或消除患处的疼痛感觉。我们必须使用 mathematica 计算各种基于特征值的指数,并利用统计软件确定这些指数与非甾类抗炎药物关键物理特性之间的相关性。分析表明,特定指数,包括 E F Z S $$ {E}_{FZS} $$ 指数、ρ F ZS$$ 指数、ρ F Z S $$ {rho}_{FZS}$$ 索引,E I S I S$ {E}_{ISIS}$$ 指数和 E A B C S $ {E}_{ABCS}$ 指数分别与复杂性、折射率、沸点、极性和摩尔重量等性质有密切联系。
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引用次数: 0
Mechanism of Iron-Catalyzed C—H Alkenylation of Pivalophenone Derivatives With Unsymmetric Internal Alkynes 铁催化具有不对称内部炔烃的新戊酮衍生物的 C-H 烯化机理
IF 2.3 3区 化学 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-09-11 DOI: 10.1002/qua.27479
Stefano Santoro

The mechanism of an iron-catalyzed C—H alkenylation of pivalophenone derivatives with unsymmetric internal alkynes is investigated in details by means of density functional theory calculations. It is shown that the reaction begins with two consecutive ligand exchanges, followed by a fast and reversible oxidative addition C—H activation step. Next, an alkyne insertion into the Fe—H bond, two isomerization steps, and a reductive elimination afford the final product. The reductive elimination is the turnover-limiting step of the process, and also determines the regiochemical outcome of the reaction. The origin of the regioselectivity is proposed to be the steric repulsion between the bulky trimethylsilyl group and the aromatic fragment in the reductive elimination step leading to the not observed regioisomer.

通过密度泛函理论计算,详细研究了铁催化的具有不对称内部炔烃的新戊酮衍生物 C-H 烯化反应的机理。结果表明,反应开始于两个连续的配体交换,然后是快速、可逆的氧化加成 C-H 活化步骤。接着,炔烃插入 Fe-H 键、两个异构化步骤和还原消除步骤产生最终产物。还原消除是该过程中限制转化率的步骤,也决定了反应的区域化学结果。这种区域选择性的起源被认为是在还原消除步骤中,笨重的三甲基硅基与芳香族片段之间的立体排斥导致了未观察到的区域异构体。
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引用次数: 0
Theoretical Prediction on the Reaction of Dimeric Ca Hydride [(BDI)Ca(μ-H)]2 With 1,3-Cyclopentadiene to Produce [(BDI)Ca(μ-C5H5)]2: The Decisive Role of Aromatization 二聚氢化钙[(BDI)Ca(μ-H)]2 与 1,3-环戊二烯反应生成[(BDI)Ca(μ-C5H5)]2 的理论预测:芳香化的决定性作用
IF 2.3 3区 化学 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-09-04 DOI: 10.1002/qua.27477
Nannan Liu, Hongfeng Li

This study explores the reaction mechanism between [(BDI)Ca(μ-H)]2 and cyclopentadiene (C5H6). By analyzing the reaction pathways, it is found that compared with the traditional CaH/CC insertion reaction of polyenes with [(BDI)Ca(μ-H)]2, C5H6 is more inclined to undergo a CaH/CH2 dehydrogenation reaction, resulting in more stable cyclopentadienyl complexes. The subsequent reactions also tend to continue with dehydrogenation to form dimeric complexes. The aromatization process of C5H6 is a key factor driving this reaction trend. This result provides a new perspective for understanding the catalytic behavior of calcium hydride derivatives and can help in the design and synthesis of new catalysts and functional materials based on such compounds.

本研究探讨了[(BDI)Ca(μ-H)]2 与环戊二烯(C5H6)的反应机理。通过分析反应途径发现,与传统的多烯与[(BDI)Ca(μ-H)]2 的 CaH/CC 插入反应相比,C5H6 更倾向于发生 CaH/CH2 脱氢反应,从而生成更稳定的环戊二烯络合物。随后的反应也倾向于继续脱氢,形成二聚络合物。C5H6 的芳香化过程是推动这一反应趋势的关键因素。这一结果为理解氢化钙衍生物的催化行为提供了新的视角,有助于设计和合成基于此类化合物的新型催化剂和功能材料。
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引用次数: 0
Neighborhood Degree Based Topological Indices of Nanotube via Direct and NM-Polynomial 通过直接和 NM-Polynomial 方法获得基于邻域度的纳米管拓扑指标
IF 2.3 3区 化学 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-09-04 DOI: 10.1002/qua.27474
Muhammad Irfan, Farhana Yasmeen, Shanza Aziz, Muzammil Mukhtar

The analysis of various chemical structures can be done by using topological indices (TI), graph polynomials, and other useful tools that graph theory offers. The mathematical entries called TI are subtracted from the chemical structure. In this article, we investigate the neighborhood degree based topological indices of TUC4C8(R)$$ TU{C}_4{C}_8(R) $$ nanotube via direct and NM-polynomial. The indices which we have computed are first, second, third, fourth, fifth NDe indices, third version of Zagreb index, neighborhood second Zagreb index, neighborhood second modified Zagreb index, neighborhood forgotten topological index, neighborhood general Randic index, neighborhood inverse sum index, fourth atom bond connectivity index, fifth geometric arithmetic index, fifth arithmetic geometric index, fifth hyper first and second Zagreb index.

利用拓扑指数(TI)、图多项式和图论提供的其他有用工具,可以对各种化学结构进行分析。被称为 TI 的数学条目是从化学结构中减去的。在本文中,我们通过直接和 NM 多项式研究了 T U C 4 C 8 ( R ) $$ TU{C}_4{C}_8(R) $$ 纳米管的基于邻域度的拓扑指数。我们计算的指数包括第一、第二、第三、第四、第五 NDe 指数、第三版萨格勒布指数、邻域第二萨格勒布指数、邻域第二修正萨格勒布指数、邻域遗忘拓扑指数、邻域一般兰迪克指数、邻域逆和指数、第四原子键连通性指数、第五几何算术指数、第五算术几何指数、第五超第一和第二萨格勒布指数。
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引用次数: 0
Resistance Distance and Kirchhoff Index of Cayley Graphs on Generalized Quaternion Groups 广义四元组上 Cayley 图的阻力距离和基尔霍夫指数
IF 2.3 3区 化学 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-08-28 DOI: 10.1002/qua.27471
Yan Wang, Shuo Zhu, Kai Yuan

Based on irreducible representations of generalized quaternion groups, closed-form formulae of Kirchhoff indices and resistance distances between vertex pairs of Cayley graphs on these groups are given.

基于广义四元数群的不可还原表示,给出了这些群上 Cayley 图顶点对之间的基尔霍夫指数和阻力距离的闭式公式。
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引用次数: 0
Correction to “A Comprehensive Analysis of Electronic Transitions in Naphthalene and Perylene Diimide Derivatives Through Computational Methods” 对 "通过计算方法全面分析萘和珀烯二亚胺衍生物中的电子跃迁 "的更正
IF 2.3 3区 化学 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-08-28 DOI: 10.1002/qua.27473

W. Hussain, M. S. Iqbal, H. Li, M. Sulaman, H. Guo, C. Li, Y. Sandali, A. Irfan, and H. S. Ali, “A Comprehensive Analysis of Electronic Transitions in Naphthalene and Perylene Diimide Derivatives Through Computational Methods,” International Journal of Quantum Chemistry 124, no. 1 (2024): e27223, 10.1002/qua.27223.

During the assembly of Figure 27, the image intended to represent Figure D was incorrectly replaced by a duplicate of Figure E. This resulted in the erroneous presentation of Figure E twice and the omission of the correct Figure D.

Additionally, a statement from Section 2.2 Computational Detail needs to be changed from: “The DOS data were shown using PyMOlyze 1.1, and the electron densities were calculated using Multiwfn 3.7 [43].” to “The DOS data were shown using PyMOlyze 1.1, and the electron density maps and non-covalent interaction (NCI) plots were generated using Multiwfn 3.7 [43] and visualized using VMD software (Ref. W. Humphrey, A. Dalke, and K. Schulten, “VMD: Visual Molecular Dynamics,” Journal of Molecular Graphics 14, no. 1 (1996): 33–38, 27–38.).”

We apologize for this error.

Hussain, M. S. Iqbal, H. Li, M. Sulaman, H. Guo, C. Li, Y. Sandali, A. Irfan, and H. S. Ali, "A Comprehensive Analysis of Electronic Transitions in Naphthalene and Perylene Diimide Derivatives Through Computational Methods," International Journal of Quantum Chemistry 124, no.此外,第 2.2 节 "计算细节 "中的一句话需要修改:"DOS 数据使用 PyMOlyze 1.1 显示 DOS 数据,使用 Multiwfn 3.7 [43] 计算电子密度。"改为 "使用 PyMOlyze 1.1 显示 DOS 数据,使用 Multiwfn 3.7 [43] 生成电子密度图和非共价相互作用 (NCI) 图,并使用 VMD 软件进行可视化(参考文献:W. Humphrey、A. Dalke 和 K. Schulten,"VMD:可视化分子动力学",《分子图形学杂志》14,第 1 期(1996 年):33-38,27-38)。"我们对这一错误表示歉意。
{"title":"Correction to “A Comprehensive Analysis of Electronic Transitions in Naphthalene and Perylene Diimide Derivatives Through Computational Methods”","authors":"","doi":"10.1002/qua.27473","DOIUrl":"https://doi.org/10.1002/qua.27473","url":null,"abstract":"<p>W. Hussain, M. S. Iqbal, H. Li, M. Sulaman, H. Guo, C. Li, Y. Sandali, A. Irfan, and H. S. Ali, “A Comprehensive Analysis of Electronic Transitions in Naphthalene and Perylene Diimide Derivatives Through Computational Methods,” <i>International Journal of Quantum Chemistry</i> 124, no. 1 (2024): e27223, 10.1002/qua.27223.</p><p>During the assembly of Figure 27, the image intended to represent Figure D was incorrectly replaced by a duplicate of Figure E. This resulted in the erroneous presentation of Figure E twice and the omission of the correct Figure D.</p><p>Additionally, a statement from Section 2.2 Computational Detail needs to be changed from: “The DOS data were shown using PyMOlyze 1.1, and the electron densities were calculated using Multiwfn 3.7 [43].” to “The DOS data were shown using PyMOlyze 1.1, and the electron density maps and non-covalent interaction (NCI) plots were generated using Multiwfn 3.7 [43] and visualized using VMD software (Ref. W. Humphrey, A. Dalke, and K. Schulten, “VMD: Visual Molecular Dynamics,” <i>Journal of Molecular Graphics</i> 14, no. 1 (1996): 33–38, 27–38.).”</p><p>We apologize for this error.</p>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"124 17","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/qua.27473","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142089832","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
Computationally Effective Approach for Studies of Mechanism and Thermodynamics of Heterogeneous Catalytic Processes on Metal Oxides 研究金属氧化物上异质催化过程的机理和热力学的有效计算方法
IF 2.3 3区 化学 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-08-28 DOI: 10.1002/qua.27470
Ekaterina G. Ragoyja, Vitaly E. Matulis, Oleg A. Ivashkevich, Dmitry A. Lyakhov, Dominik Michels

To understand the nature of heterogeneous catalytic processes and improve their efficiency, it is necessary to conduct both experimental and theoretical studies. At the same time, there is no unified approach to obtaining the necessary data using quantum chemistry methods. In this work, problems of the existing calculational approaches are analyzed. The obtained information is used to develop the original three-layer embedded cluster model approach, which is shown to be the most effective. The general algorithm for obtaining such models for various oxides is formulated. The sufficient accuracy of the proposed models in predicting geometric and energy characteristics, vibrational frequencies, activation barriers, and thermodynamic characteristics is verified. The specifics of calculating the thermodynamic characteristics of heterogeneous processes using the proposed cluster models is studied in detail. The developed approach is an effective tool for studying the mechanism of heterogeneous catalytic processes both by itself and in combination with experiment.

要了解异相催化过程的本质并提高其效率,就必须同时进行实验和理论研究。同时,利用量子化学方法获取必要数据还没有统一的方法。本研究分析了现有计算方法存在的问题。所获得的信息被用于开发独创的三层嵌入式聚类模型方法,该方法被证明是最有效的。本文还提出了针对各种氧化物获取此类模型的通用算法。验证了所提出的模型在预测几何和能量特征、振动频率、活化势垒和热力学特征方面的足够准确性。详细研究了使用所提出的群集模型计算异质过程热力学特性的具体细节。所开发的方法是研究异相催化过程机理的有效工具,既可单独使用,也可与实验相结合。
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引用次数: 0
Thermomagnetic Models for the Improved Rosen–Morse Oscillator 改进型罗森-莫尔斯振荡器的热磁模型
IF 2.3 3区 化学 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-08-28 DOI: 10.1002/qua.27463
A. D. Ahmed, E. S. Eyube, S. D. Najoji, P. U. Tanko, C. A. Onate, E. Omugbe, B. D. Mohammed, C. R. Makasson, E. H. Mshelia

This study solves the radial Schrödinger wave equation (RSWE) with the improved Rosen–Morse (IRM) potential constrained by an electromagnetic field. Energy eigenvalues are derived using the parametric Nikiforov–Uvarov method and Pekeris approximation. The internal partition function, isobaric molar heat capacity formula, and magnetization model are then deduced from the equation governing pure vibrational energy states. These analytical models are applied to several pure substances, specifically Br2 (X 1Σg+), BrF (X 1Σ+), ICl (X 1Σg+), and P2 (X 1Σg+) molecules. Numerical approximations of the energy eigenvalues for these molecules closely match their exact values. The isobaric molar heat capacity expression yields mean percentage absolute deviations of 1.6585%, 0.9162%, 1.2193%, and 0.7232% when compared against experimental data for Br2 (X 1Σg+), BrF (X 1Σ+), ICl (X 1Σg+), and P2 (X 1Σg+), respectively. These results align well with other heat capacity models in existing literature.

本研究利用电磁场约束下的改进罗森-莫尔斯(IRM)势求解了径向薛定谔波方程(RSWE)。利用参数 Nikiforov-Uvarov 方法和 Pekeris 近似方法得出了能量特征值。然后根据纯振动能态方程推导出内部分配函数、等压摩尔热容公式和磁化模型。这些分析模型适用于几种纯物质,特别是 Br2 (X 1Σg+)、BrF (X 1Σ+)、ICl (X 1Σg+) 和 P2 (X 1Σg+) 分子。这些分子的能量特征值的数值近似值与它们的精确值非常接近。与 Br2 (X 1Σg+)、BrF (X 1Σ+)、ICl (X 1Σg+) 和 P2 (X 1Σg+) 的实验数据相比,等压摩尔热容表达式得出的平均绝对偏差百分比分别为 1.6585%、0.9162%、1.2193% 和 0.7232%。这些结果与现有文献中的其他热容量模型非常吻合。
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引用次数: 0
Computational Study of Noncovalent Interactions on Addition of Small Molecule Units With Benzenoid Aromatic Rings 小分子单元与苯类芳香环添加时的非共价相互作用的计算研究
IF 2.3 3区 化学 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-08-17 DOI: 10.1002/qua.27466
Rohan Sharma, Chayanika Kashyap, Drishti Baruah, Ilakshi Baruah, Pankaz K. Sharma

Experimental and theoretical studies over the recent years have shown that noncovalent interactions play a crucial role in diverse chemical and biological processes. Noncovalent interactions have been recognized as significantly contributing towards stabilizing various supramolecular species. We have attempted to interpret computationally the nature of various noncovalent interactions between the aromatic surfaces of 6-phenyl-1,3,5-triazine and biphenyl with polar as well as non-polar molecules such as H2O, HCl, HF, CO2, and so forth and adding the inter-aromatic rings π-stacking, using the r2SCAN-3c/DEF2-mTZVPP model chemistry. Energy decomposition analysis with the SAPT method shows that the electrostatics and dispersion components play crucial roles in stabilizing these complexes whereas induction and polarization play minor roles.

近年来的实验和理论研究表明,非共价相互作用在各种化学和生物过程中发挥着至关重要的作用。非共价相互作用被认为在稳定各种超分子物种方面做出了重要贡献。我们尝试使用 r2SCAN-3c/DEF2-mTZVPP 化学模型,通过计算解释 6-苯基-1,3,5-三嗪和联苯的芳香表面与极性和非极性分子(如 H2O、HCl、HF、CO2 等)之间的各种非共价相互作用的性质,并加入芳香环间的 π 堆积。利用 SAPT 方法进行的能量分解分析表明,静电和分散成分在稳定这些络合物方面起着关键作用,而感应和极化则起着次要作用。
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引用次数: 0
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International Journal of Quantum Chemistry
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