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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
Optical Response of a Position-Dependent Optomechanical System With N-Type Four-Level Atoms 带有 N 型四级原子的位置相关光机械系统的光学响应
IF 2.3 3区 化学 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-08-14 DOI: 10.1002/qua.27469
A. Qayyum

Cavity optomechanics explores the interaction between light and mechanical systems through radiation pressure. This interdisciplinary field merges principles from quantum mechanics and quantum optics provides powerful tools for generating and controlling quantum states. In this research, we theoretically investigated a four-level N-atomic system within the context of optomechanics. The oscillating mirror possesses a mass that varies with position and exhibits a singularity. We analyzed the dynamics using Heisenberg–Langevin equations and calculated steady-state solutions, studied optical response through both analytical and numerical methods. The main focus of this study was optical response within the domain of position-dependent effective mass. Our findings revealed that the output field representing transmission exhibits variations and shift with α$$ alpha $$, the nonlinear parameter of the position dependent effective mass. These variations not only impact transmission but also alter the dispersion and phase of the output field.

腔体光学机械学探索光与机械系统之间通过辐射压力产生的相互作用。这一跨学科领域融合了量子力学和量子光学的原理,为生成和控制量子态提供了强大的工具。在这项研究中,我们从理论上研究了光机械学背景下的四级 N 原子系统。振荡镜具有随位置变化的质量,并表现出奇异性。我们使用海森堡-朗格文方程分析了动力学,计算了稳态解,并通过分析和数值方法研究了光学响应。这项研究的重点是位置相关有效质量域内的光学响应。我们的研究结果表明,代表透射的输出场会随着与位置有关的有效质量的非线性参数 α $$ alpha $$ 的变化和移动而变化。这些变化不仅影响传输,还会改变输出场的色散和相位。
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引用次数: 0
Unveiling the Structure and Dynamics of Ac3+ Ion in Aqueous Solution: Insight From Relativistic Hybrid Forces Molecular Mechanics Molecular Dynamics Simulations 揭示水溶液中 Ac3+ 离子的结构和动力学:相对论混合力分子力学分子动力学模拟的启示
IF 2.3 3区 化学 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-08-09 DOI: 10.1002/qua.27464
Muhammad Aditya Abimanyu, Niko Prasetyo, Mokhammad Fajar Pradipta

This work describes a molecular dynamics simulation study (MP2-DKH2/MM) that explores the structural and dynamical properties of hydrated Ac3+ ions in an aqueous solution. Simulation results indicate that the ion formed three hydration shells. The hydrated Ac3+ had a first hydration shell comprising 8–9 water molecules. It showed similar probabilities for both coordination numbers, showing a flexible first hydration shell with eight registered successful ligand exchanges during the simulation. The water molecules' mean residence times (MRT) in the first, second, and third hydration shells were 131.8, 6.46, and 2.67 ps, respectively. The complexes of octahydrate ([Ac(H₂O)₈]3+) and nonahydrate ([Ac(H₂O)₉]3+) were observed in the first hydration shell. The square antiprism (SA) geometry was adopted for octahydrate, while the gyroelongated square antiprism (GySA) geometry was adopted for nonahydrate. The simulations provided valuable insights into the ion-oxygen stretching frequencies. Specifically, the average stretching frequency for Ac3+ was found to be 404 cm−1, which is in good agreement with the calculated value from the CCSD(T) calculation of 398.78 cm−1. These findings indicate that including DKH2 relativistic approximation increases the accuracy of the simulation results and can contribute to understanding these actinide ions' behavior in aqueous environments, shedding light on hydrated systems' structural arrangements and dynamics.

本研究介绍了一项分子动力学模拟研究(MP2-DKH2/MM),探讨了水合 Ac3+ 离子在水溶液中的结构和动力学特性。模拟结果表明,该离子形成了三个水合壳。水合 Ac3+ 的第一个水合壳由 8-9 个水分子组成。两个配位数的概率相似,显示出灵活的第一水合壳,在模拟过程中有八次配体交换成功。水分子在第一、第二和第三水合壳中的平均停留时间(MRT)分别为 131.8、6.46 和 2.67 ps。在第一水合壳中观察到了八水合物([Ac(H₂O)₈]3+)和非水合物([Ac(H₂O)₉]3+)。八水合物采用了方形反棱柱(SA)几何结构,而非水合物则采用了陀螺延伸方形反棱柱(GySA)几何结构。模拟提供了有关离子-氧气伸展频率的宝贵见解。具体来说,发现 Ac3+ 的平均伸展频率为 404 cm-1,这与 CCSD(T) 计算值 398.78 cm-1 非常吻合。这些发现表明,加入 DKH2 相对近似可提高模拟结果的准确性,有助于理解这些锕系元素离子在水环境中的行为,揭示水合体系的结构排列和动力学。
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引用次数: 0
Low Thermal Conductivity and High Thermoelectric Figure of Merit of Two-Dimensional Ba2ZnAs2 and Ba2ZnSb2 二维 Ba2ZnAs2 和 Ba2ZnSb2 的低热导率和高热电性能图
IF 2.3 3区 化学 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-08-09 DOI: 10.1002/qua.27465
Chenliang Xia, Xiaofei Sheng, Qin Qun, Wenyu Fang, Bilei Zhou

Thermoelectric (TE) technology can effectively alleviate energy shortage and environmental pollution problems and has thus attracted extensive attention. In this work, we designed two unexplored two-dimensional materials, Ba2ZnAs2 and Ba2ZnSb2, and investigated their stability, mechanical characteristics, and TE properties using first-principles calculations and by solving the Boltzmann transport equation. We revealed that the two materials possess high stability and moderate cleavage energies of 0.84 and 0.76 J m−2. Moreover, they are indirect semiconductors with band-gaps of 1.26 and 0.97 eV and show flat energy dispersion near the valence band maximum, resulting in a high p-type Seebeck coefficient of approximately 0.72 and 0.29 mV K−1 at 300 K. Furthermore, they have significant anisotropic TE power factor along the a- and b-axis, with maxima of 1.19 and 0.75 mW m−1 K−2 at 300 K. Owing to the strong coupling between the acoustic and optical phonons, as well as the low frequency for low-lying phonons, the materials have high phonon scattering rates and low lattice thermal conductivities of 0.54/0.52 and 0.81/0.43 W mK−1 along the a-/b-axis. Ultimately, Ba2ZnAs2 and Ba2ZnSb2 can deliver high-performance TE transport with high figures-of-merit of 0.32 and 0.19 at 300 K, which increase further to 1.67 and 0.91, respectively, at 700 K.

热电(TE)技术能有效缓解能源短缺和环境污染问题,因此受到广泛关注。在这项工作中,我们设计了 Ba2ZnAs2 和 Ba2ZnSb2 这两种尚未探索的二维材料,并通过第一性原理计算和波尔兹曼输运方程求解,研究了它们的稳定性、力学特性和热电特性。我们发现这两种材料具有很高的稳定性和适中的裂解能,分别为 0.84 和 0.76 J m-2。此外,这两种材料是间接半导体,带隙分别为 1.26 和 0.97 eV,在价带最大值附近显示出平坦的能量弥散,因此在 300 K 时具有约 0.72 和 0.29 mV K-1 的高 p 型塞贝克系数。由于声子和光学声子之间的强耦合以及低洼声子的低频率,这些材料具有高声子散射率和低晶格热导率(沿 a/b 轴分别为 0.54/0.52 和 0.81/0.43 W mK-1)。最终,Ba2ZnAs2 和 Ba2ZnSb2 可以提供高性能的 TE 传输,在 300 K 时,它们的优越性分别为 0.32 和 0.19,而在 700 K 时,它们的优越性分别进一步提高到 1.67 和 0.91。
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引用次数: 0
Interaction of H, H2, and MgH2 With Graphene and Possible Application to Hydrogen Storage—A Density Functional Computational Investigation H、H2 和 MgH2 与石墨烯的相互作用以及在储氢中的可能应用--密度函数计算研究
IF 2.3 3区 化学 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-08-09 DOI: 10.1002/qua.27467
K. Iyakutti, Rence P. Reji, K. Ajaijawahar, I. Lakshmi, R. Rajeswarapalanichamy, V. J. Surya, A. Karthigeyan, Y. Kawazoe

The interaction of H, H2, and MgH2 with graphene is investigated using the density functional theory to explore the possibility of exploiting graphene or functionalized graphene as a hydrogen storage medium. The H atom is positioned at various distances from the graphene surface and the energetics are computed in detail. The extent of interaction of the s electron of H with graphene's pz electrons is well brought out. Similar investigations are carried out for H2, MgH2. In the case of H atom, a HC covalent bond is formed. This process turns out to be a prerequisite for proton transfer through graphene. Interactions of H2 and MgH2 with graphene are different from that of H. It leads to the conclusion that functionalized graphene will better substrate/candidate for applications like hydrogen storage.

本研究采用密度泛函理论研究了 H、H2 和 MgH2 与石墨烯的相互作用,以探索利用石墨烯或功能化石墨烯作为储氢介质的可能性。H 原子被放置在距离石墨烯表面不同距离的位置上,并对其能量进行了详细计算。H 的 s 电子与石墨烯 pz 电子的相互作用程度得到了很好的体现。对 H2 和 MgH2 也进行了类似的研究。在 H 原子的情况下,形成了 HC 共价键。这一过程是质子通过石墨烯转移的先决条件。H2 和 MgH2 与石墨烯的相互作用不同于 H 原子。由此得出结论,功能化石墨烯将成为储氢等应用的更好基底/候选材料。
{"title":"Interaction of H, H2, and MgH2 With Graphene and Possible Application to Hydrogen Storage—A Density Functional Computational Investigation","authors":"K. Iyakutti,&nbsp;Rence P. Reji,&nbsp;K. Ajaijawahar,&nbsp;I. Lakshmi,&nbsp;R. Rajeswarapalanichamy,&nbsp;V. J. Surya,&nbsp;A. Karthigeyan,&nbsp;Y. Kawazoe","doi":"10.1002/qua.27467","DOIUrl":"10.1002/qua.27467","url":null,"abstract":"<div>\u0000 \u0000 <p>The interaction of H, H<sub>2</sub>, and MgH<sub>2</sub> with graphene is investigated using the density functional theory to explore the possibility of exploiting graphene or functionalized graphene as a hydrogen storage medium. The H atom is positioned at various distances from the graphene surface and the energetics are computed in detail. The extent of interaction of the s electron of H with graphene's p<sub>z</sub> electrons is well brought out. Similar investigations are carried out for H<sub>2</sub>, MgH<sub>2</sub>. In the case of H atom, a H<span></span>C covalent bond is formed. This process turns out to be a prerequisite for proton transfer through graphene. Interactions of H<sub>2</sub> and MgH<sub>2</sub> with graphene are different from that of H. It leads to the conclusion that functionalized graphene will better substrate/candidate for applications like hydrogen storage.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":null,"pages":null},"PeriodicalIF":2.3,"publicationDate":"2024-08-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141925279","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
Effect of DFT Methods and Dispersion Correction Models in ONIOM Methodology on the Activation Energy of Butadiene Polymerization on a Neodymium-Based Ziegler–Natta Catalyst ONIOM 方法中的 DFT 方法和分散校正模型对钕基齐格勒-纳塔催化剂上丁二烯聚合活化能的影响
IF 2.3 3区 化学 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-08-08 DOI: 10.1002/qua.27462
Alexey N. Masliy, Ildar G. Akhmetov, Andrey M. Kuznetsov, Ilsiya M. Davletbaeva

In present work, using the double layer ONIOM methodology, we simulated the stages of initiation and growth of the polymer chain during the polymerization of butadiene on a neodymium-based Ziegler–Natta catalyst. The DFT methods B3LYP and PBE0 in combination with the Def2-TZVP atomic basis set were used as high-level methods in ONIOM. Grimme's semi-empirical XTB1 method was used as a low-level method. In our previous work, the mechanism of butadiene polymerization on a neodymium-containing Ziegler–Natta catalyst was studied in detail. The polymerization activation energy of 61 kJ/mol was found to be slightly higher than the experimentally determined values of this parameter. In the present work, the influence of a high-level method and a model of taking into account dispersion interactions on the quality of calculation of activation parameters of the polymerization reaction was studied. Experimental activation energy for the polymerization of dienes in the presence of Ziegler–Natta catalysts is in the range of 30–60 kJ/mol, but neodymium-based catalysts have an activation energy somewhat closer to the lower limit of this range. For comparison, semi-empirical Grimme models D3 and D4 were used. It has been established that the both models reveal within the B3LYP method the activation energy practically the same, while within the PBE0 method it decreases to 41 kJ/mol. Thus, using the PBE0 as a high-level method within the ONIOM methodology and taking into account dispersion interactions within the D4 model leads to results in much better agreement with experimental data.

在本研究中,我们使用双层 ONIOM 方法模拟了丁二烯在钕基齐格勒-纳塔催化剂上聚合过程中聚合物链的起始和生长阶段。DFT 方法 B3LYP 和 PBE0 与 Def2-TZVP 原子基集相结合被用作 ONIOM 的高级方法。Grimme 的半经验 XTB1 方法被用作低级方法。我们在之前的工作中详细研究了丁二烯在含钕齐格勒-纳塔催化剂上的聚合机理。研究发现,61 kJ/mol 的聚合活化能略高于该参数的实验测定值。在本研究中,研究了考虑分散相互作用的高级方法和模型对聚合反应活化参数计算质量的影响。在齐格勒-纳塔催化剂存在下,二烯烃聚合反应的实验活化能在 30-60 kJ/mol 之间,但钕基催化剂的活化能更接近这一范围的下限。为了进行比较,我们使用了半经验 Grimme 模型 D3 和 D4。结果表明,在 B3LYP 方法中,这两个模型显示的活化能几乎相同,而在 PBE0 方法中,活化能下降到 41 kJ/mol。因此,在 ONIOM 方法中使用 PBE0 作为高级方法,并在 D4 模型中考虑弥散相互作用,可以得到与实验数据更为一致的结果。
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引用次数: 0
Adsorption and Gas Sensing Properties of h-BN/WS2 Heterojunction for Toxic Gases: A DFT Study h-BN/WS2 异质结对有毒气体的吸附和气体传感特性:DFT 研究
IF 2.3 3区 化学 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-08-08 DOI: 10.1002/qua.27461
Haixia Chen, Kewei Gao, Jijun Ding, Lincheng Miao

Tungsten disulfide (WS2) and hexagonal boron nitride (h-BN) monolayer, and h-BN/WS2 heterojunction with low lattice mismatch is constructed using density functional theory (DFT). The band structures, density of states (DOS), charge density differences (CDD), work function (WF), adsorption energy and adsorption distance of h-BN/WS2 heterojunction for six gases molecules (CO, CO2, NO, NO2, SO2, and H2S) are systematically discussed. Gas adsorption on one-side and both-sides of the heterojunction is considered. The results indicate that the band gap of the heterojunction is lower than that of h-BN and WS2, indicating that the construction of heterojunction is beneficial for conductivity. For six gases, the adsorption energy of one-sided adsorption is significantly greater than that of both-sided adsorption, except for CO2 and NO. The adsorption of NO and NO2 introduces the magnetism into the system. Interestingly, the h-BN/WS2 heterojunction demonstrates excellent selectivity for NO gas under one-sided and both-sided adsorption. The corresponding adsorption mechanism is explored.

利用密度泛函理论(DFT)构建了二硫化钨(WS2)和六方氮化硼(h-BN)单层以及低晶格失配的 h-BN/WS2 异质结。系统讨论了六种气体分子(CO、CO2、NO、NO2、SO2 和 H2S)在 h-BN/WS2 异质结中的能带结构、状态密度(DOS)、电荷密度差(CDD)、功函数(WF)、吸附能和吸附距离。研究考虑了气体在异质结单面和双面的吸附情况。结果表明,异质结的带隙低于 h-BN 和 WS2,这表明异质结的构建有利于导电性。对于六种气体,除 CO2 和 NO 外,单面吸附的吸附能明显大于双面吸附的吸附能。NO 和 NO2 的吸附为系统引入了磁性。有趣的是,h-BN/WS2 异质结在单面吸附和双面吸附条件下对 NO 气体都表现出了极佳的选择性。对相应的吸附机理进行了探讨。
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引用次数: 0
Effect of pressure on the phase stability, elastic anisotropy, and physical properties of CuZr structures 压力对 CuZr 结构的相稳定性、弹性各向异性和物理性质的影响
IF 2.3 3区 化学 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-08-01 DOI: 10.1002/qua.27459
Yongmei Zhang, Xiaopan Wang, Yuqi Gao, Xiuqing Zhang

The effect of hydrostatic pressure on the relative stabilities of the four main structures in CuZr has been estimated using first-principles calculations. The results indicate that hydrostatic pressure induces the B19′ → B19 transformation at ~40 GPa and Cm → B19 transformation at ~68 GPa. At 0 GPa, these CuZr structures exhibit analogous values of B, G, and E and small difference in σ. However, the differences between these structures become appreciable in B, G, E, and σ values. 3D graphs of Young's modulus reflect the elasticity is directional. Pressure promotes the increase of elastic anisotropy degree of B2. For B19′ and Cm, the variation trends under pressure firstly decrease, then slightly increase, while that is opposite for B19. The quasi-harmonic Debye model is used to evaluate the effects of temperature and pressure on the thermodynamic properties (heat capacity, thermal expansion coefficient, Debye temperature, and Grüneisen parameter) of the CuZr structures.

利用第一原理计算估算了静水压力对 CuZr 中四种主要结构相对稳定性的影响。结果表明,静水压力在 ~40 GPa 时诱导 B19′ → B19 转变,在 ~68 GPa 时诱导 Cm → B19 转变。在 0 GPa 时,这些 CuZr 结构的 B、G 和 E 值相似,σ 值差别很小。杨氏模量的三维图形反映了弹性的方向性。压力促进了 B2 的弹性各向异性程度的增加。B19′ 和 Cm 在压力作用下的变化趋势是先减小后略微增大,而 B19 则相反。利用准谐波德拜模型评估了温度和压力对 CuZr 结构的热力学性质(热容量、热膨胀系数、德拜温度和格鲁尼森参数)的影响。
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引用次数: 0
Pharmacoinformatics and quantum chemicals-based analysis of aromatic molecule decanal as a potent drug against breast cancer 基于药物信息学和量子化学的芳香分子癸醛作为乳腺癌特效药的分析
IF 2.3 3区 化学 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-07-31 DOI: 10.1002/qua.27451
Karthick Arumugam, Kaliraj Chandran, Azar Zochedh, Sabah Ansar, Asath Bahadur Sultan, Yedluri Anil Kumar, Thandavarayan Kathiresan

This study's primary goal is to perform density functional theory and molecular docking simulation to determine decanal's structural stability and biological activity against proteins allied to breast cancer in order to validate its anti-cancer potential. Initially, the drug-likeness features of decanal was predicted and the outcomes confirmed that it is non-toxic and follows Lipinski's rule. Through basis set 6-311++G (d, p), the structural optimization was performed and molecular geometry was investigated. The FT-IR and UV–Visible spectroscopic analysis was theoretically performed and validated via experimental analysis. The reactive surface of decanal was further investigated using a calculated molecular electrostatic potential surface. The molecular structural stability and bio-reactivity of decanal was determined by using the HOMO-LUMO energies and energy gap calculated is 6.215 eV. The charge distribution among the atoms of decanal was ascertained through the analysis of Mulliken and natural population distribution. To look at the decanal molecule's topological properties, electron localization function and localized orbital locator were used. The decanal's weak interactions were investigated via reduced density gradient assessment. The docking evaluation was performed against the proteins involved in breast cancer and the highest binding ability was calculated against the protein Bcl-2 with the score of −6.5 kcal/mol. These theoretical findings will pave a way to understand the decanal's structural stability, reactivity and breast cancer inhibitory property and can be used as a drug candidate against tumor after in vitro and clinical evaluation.

本研究的主要目的是通过密度泛函理论和分子对接模拟来确定癸醛的结构稳定性和针对乳腺癌相关蛋白的生物活性,从而验证其抗癌潜力。首先,对癸醛的药物相似性特征进行了预测,结果证实癸醛是无毒的,并且遵循利宾斯基规则。通过基集 6-311++G (d,p),进行了结构优化和分子几何研究。对其进行了傅立叶变换红外光谱和紫外可见光谱分析,并通过实验分析进行了验证。通过计算分子静电位面,进一步研究了癸醛的反应表面。利用 HOMO-LUMO 能量确定了癸醛的分子结构稳定性和生物活性,计算得出的能隙为 6.215 eV。通过分析 Mulliken 和自然种群分布,确定了癸醛原子间的电荷分布。为了研究癸醛分子的拓扑特性,使用了电子定位函数和定位轨道定位器。通过还原密度梯度评估研究了癸醛的弱相互作用。针对乳腺癌相关蛋白进行了对接评估,计算得出与 Bcl-2 蛋白的结合能力最高,得分为 -6.5 kcal/mol。这些理论发现将为了解癸醛的结构稳定性、反应性和乳腺癌抑制特性铺平道路,经过体外和临床评估后,癸醛可用作抗肿瘤候选药物。
{"title":"Pharmacoinformatics and quantum chemicals-based analysis of aromatic molecule decanal as a potent drug against breast cancer","authors":"Karthick Arumugam,&nbsp;Kaliraj Chandran,&nbsp;Azar Zochedh,&nbsp;Sabah Ansar,&nbsp;Asath Bahadur Sultan,&nbsp;Yedluri Anil Kumar,&nbsp;Thandavarayan Kathiresan","doi":"10.1002/qua.27451","DOIUrl":"10.1002/qua.27451","url":null,"abstract":"<p>This study's primary goal is to perform density functional theory and molecular docking simulation to determine decanal's structural stability and biological activity against proteins allied to breast cancer in order to validate its anti-cancer potential. Initially, the drug-likeness features of decanal was predicted and the outcomes confirmed that it is non-toxic and follows Lipinski's rule. Through basis set 6-311++G (d, p), the structural optimization was performed and molecular geometry was investigated. The FT-IR and UV–Visible spectroscopic analysis was theoretically performed and validated via experimental analysis. The reactive surface of decanal was further investigated using a calculated molecular electrostatic potential surface. The molecular structural stability and bio-reactivity of decanal was determined by using the HOMO-LUMO energies and energy gap calculated is 6.215 eV. The charge distribution among the atoms of decanal was ascertained through the analysis of Mulliken and natural population distribution. To look at the decanal molecule's topological properties, electron localization function and localized orbital locator were used. The decanal's weak interactions were investigated via reduced density gradient assessment. The docking evaluation was performed against the proteins involved in breast cancer and the highest binding ability was calculated against the protein Bcl-2 with the score of −6.5 kcal/mol. These theoretical findings will pave a way to understand the decanal's structural stability, reactivity and breast cancer inhibitory property and can be used as a drug candidate against tumor after <i>in vitro</i> and clinical evaluation.</p>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":null,"pages":null},"PeriodicalIF":2.3,"publicationDate":"2024-07-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141863553","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
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International Journal of Quantum Chemistry
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