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Model two states dynamics of photo-detachment [F-H-F] − $$ {}^{-} $$ induced by an optimally designed polychromatic field 光脱[F-H-F]-$$ {}^{-} 的两种状态动力学模型由优化设计的多色场诱导的 $$
IF 2.3 3区 化学 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-07-22 DOI: 10.1002/qua.27455
Dipayan Seal, Shrabani Sen, Pinaki Chaudhury, Subhasree Ghosh

Photo-detachment of electron from [F-H-F]$$ {}^{-} $$ to generate neutral [F-H-F] has been studied in this article. Neutral HF2$$ {mathrm{HF}}_2 $$ has a linear structure and this is the transition state (T.S.) of F + HF $$ to $$ FH + F reaction. The Potential Energy Surface (P.E.S.) of neutral [F-H-F] and molecular anion [F-H-F]$$ {}^{-} $$ for the asymmetric stretching mode is generated and the dynamics under the influence of an external polychromatic field is followed. The P.E.S. of [F-H-F]$$ {}^{-} $$ looks like a “flat-bed” single well where as for [F-H-F] it has a symmetrical double well structure. In absence of any external field these two surfaces are well separated. But in presence of external field transition from molecular anion ($$ Big( $$[F-H-F]$$ {}^{-} $$

本文研究了[F-H-F]光脱电子生成中性[F-H-F]的过程。中性具有线性结构,是 F + HF FH + F 反应的过渡态(T.S.)。本文生成了中性[F-H-F]和分子阴离子[F-H-F]在不对称伸展模式下的势能面(P.E.S.),并跟踪了其在外部多色场影响下的动力学过程。[F-H-F]的 P.E.S. 看起来像一个 "平床 "单孔,而[F-H-F]则是一个对称的双孔结构。在没有任何外场的情况下,这两个表面分离得很好。但在有外场的情况下,分子阴离子[F-H-F]会转变为中性分子[F-H-F],从而导致电子脱离。我们利用模拟退火技术设计了一个最佳设计场,并研究了电子在这种外场作用下的分离动力学。通过应用光学设计的场,我们获得了电子脱离的概率。
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引用次数: 0
Correlation between reactivity descriptors and electronic pressures: A different application of SBO orbitals 反应性描述符与电子压力之间的相关性:SBO 轨道的不同应用
IF 2.3 3区 化学 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-07-22 DOI: 10.1002/qua.27452
Víctor García, David Zorrilla, Manuel Fernández, Jesús Sánchez-Márquez

This research has discovered relationships between atom reactivity parameters (such as electronegativity or hardness) and the pressure exerted on their electronic shells. These relationships are derived from the relationship between the radius of the atom confined within a spherical box and the pressure exerted on the box by its electrons. To determine the pressure corresponding to each radius, it was essential to formulate a set of new basis functions valid for calculating the energy of confined atoms. These new basis functions, Simplified Box Orbitals (SBOs), stem from the previously studied SBOs, but their coefficients are obtained variationally instead of being fitted to a Slater-Type Orbital (STO), and the powers (Rr)k are selected differently. These differences make them especially suitable for treating confined atoms and distinguishing between “hard” and “soft” confinements. This methodology has proven useful for accurately calculating the properties of various atoms under different pressures, namely H, He, Li, Be, B, C, N, O, F, and Ne. Furthermore, we believe that the new basis functions are suitable for obtaining Gaussian expansions that will enable the treatment of confined molecules, which we intend to study in a subsequent work.

这项研究发现了原子反应性参数(如电负性或硬度)与其电子外壳所受压力之间的关系。这些关系源于封闭在球形盒子中的原子半径与其电子对盒子施加的压力之间的关系。为了确定每个半径对应的压力,必须制定一套新的基函数,用于计算封闭原子的能量。这些新的基函数,即简化盒轨道(SBO),源于之前研究过的 SBO,但它们的系数是通过变化得到的,而不是拟合到斯莱特型轨道(STO),而且幂 (R-r)k 的选择也不同。这些差异使它们特别适用于处理约束原子并区分 "硬 "约束和 "软 "约束。事实证明,这种方法有助于精确计算不同压力下各种原子的性质,即 H、He、Li、Be、B、C、N、O、F 和 Ne。此外,我们认为新的基函数适合于获得高斯展开,从而能够处理约束分子,我们打算在后续工作中对此进行研究。
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引用次数: 0
A DFT study to explore structural, elastic, mechanical, phonon, electronic and optical properties of halide perovskites AgXF 3 ( X = Be , Ca ) $$ {mathrm{AgXF}}_3left(mathrm{X}=mathrm{Be},mathrm{Ca}right) $$ with PBEsol, TB-mBJ and SCAN functionals 利用 PBEsol、TB-mBJ 和 SCAN 函数进行 DFT 研究,探索卤化物包晶 AgXF 3 ( X = Be , Ca ) $$ {mathrm{AgXF}}_3left(mathrm{X}=mathrm{Be},mathrm{Ca}right) $$ 的结构、弹性、机械、声子、电子和光学特性
IF 2.3 3区 化学 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-07-17 DOI: 10.1002/qua.27447
H. Bushra Munir, A. Afaq, Abdelaziz Gassoumi, Muhammad Ahmed, Abu Bakar

First principles calculations have been performed using full potential linearized augmented plane wave, FP-LAPW, within Wien2k to elucidate structural, elastic, mechanical, phonon, electronic and optical properties of lead free halide perovskites AgXF3(X=Be,Ca)$$ {mathrm{AgXF}}_3left(mathrm{X}=mathrm{Be},mathrm{Ca}right) $$. The energy volume curve fitting is used to examine structural stability. For structural optimization and mechanical properties, we employed Perdew–Burke–Ernzerhof generalized gradient approximation and PBEsol, revised for solids, exchange and correlation functional. The optimized lattice constant of AgBeF3$$ {mathrm{AgBeF}}_3 $$ and AgCaF3$$ {mathrm{AgCaF}}_3 $$ is 3.631 and 4.349Å. The elastic constant C11$$ {mathrm{C}}_{11} $$, C12$$ {mathrm{C}}_{12} $$ and

在 Wien2k 中使用全电势线性化增强平面波(FP-LAPW)进行了第一性原理计算,以阐明无铅卤化物包晶 AgXF 3 ( X = Be , Ca ) $$ {mathrm{AgXF}}_3left(mathrm{X}=mathrm{Be},mathrm{Ca}right) $$ 的结构、弹性、机械、声子、电子和光学特性。能量体积曲线拟合用于检验结构稳定性。在结构优化和力学性能方面,我们采用了 Perdew-Burke-Ernzerhof 广义梯度近似和 PBEsol,并对固体、交换和相关函数进行了修正。AgBeF 3 $$ {mathrm{AgBeF}}_3 $$ 和 AgCaF 3 $$ {mathrm{AgCaF}}_3 $$ 的优化晶格常数分别为 3.631 和 4.349 Å。弹性常数 C 11 $${mathrm{C}}_{11}$$ , C 12 $$ {mathrm{C}}_{12}$$ 和 C 44 $$ {mathrm{C}}_{44}$$ 计算得出不同的力学参数,如泊松比、普氏比、体积模量、剪切模量、杨氏模量、各向异性比、考希压力和剪切常数。力学参数显示 AgBeF 3 $$ {mathrm{AgBeF}}_3 $$ 比 AgCaF 3 $$ {mathrm{AgCaF}}_3 $$ 具有更高的结构、力学和动力学稳定性。除了 PBEsol 之外,还使用 TB-mBJ 和 SCAN 电位计算了电子和光学性质。通过 TB-mBJ 计算,AgBeF 3 $$ {mathrm{AgBeF}}_3 $$ 和 AgCaF 3 $$ {mathrm{AgCaF}}_3 $$ 的电子带隙分别为 4.71 和 6.01 eV,这两种包晶石都是间接带隙材料。通过计算吸收、反射、光导率、介电常数、能量损失函数和折射率,评估了这些包晶对各种入射电磁辐射的光学响应。强烈的吸收、高光导率和低反射率表明 AgBeF 3 $$ {mathrm{AgBeF}}_3 $$ 和 AgCaF 3 $$ {mathrm{AgCaF}}_3 $$ 是很有前途的光伏应用材料。
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引用次数: 0
Influence of mono- and bi-vacancy doped alkaline-earth metals on the optoelectronic properties of monolayer defective state MoTe2: A first-principles study 单空位和双空位掺杂碱土金属对单层缺陷态 MoTe2 光电特性的影响:第一原理研究
IF 2.3 3区 化学 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-07-14 DOI: 10.1002/qua.27446
Ying Dai, Guili Liu, Jianlin He, Zhonghua Yang, Guoying Zhang

The effects of single-vacancy and double-vacancy doping with alkaline-earth metals on the stability, electronic structure, charge transfer, and optical properties of molybdenum ditelluride in the monolayer defective state (MoTe2) have been investigated using first-principles methods. It is found that the structure of the molybdenum ditelluride system is more stable after double Te vacancies, with direct band-gap to indirect band-gap transitions occurring in single Te vacancies and Mo vacancies, and semiconductor to quasi-metal transitions occurring in double Mo vacancies. The binding energy in the defect state system of molybdenum ditelluride after vacancy defects is always negative, and the structure remains stable. In this paper, the most stable double Te vacancy state was selected for substitutional doping with alkaline-earth metals, and the Be atoms were doped with the largest amount of morphology, and Ca atoms were doped with the most pronounced decrease in band gap value. The direct band-gap semiconductor is maintained after doping with Be atoms. Doping with Mg, Sr and Ba changes the band-gap from direct to indirect. The double Te defect state MoTe2 doped with Ca atoms has a tendency to transition to a quasi-metal. Regarding photoelectric properties, the system is blue-shifted on both the absorption and reflection peaks.

利用第一原理方法研究了碱土金属的单空位和双空位掺杂对单层缺陷态二碲化钼 (MoTe2) 的稳定性、电子结构、电荷转移和光学性质的影响。研究发现,双 Te 空位后的二碲化钼体系结构更加稳定,单 Te 空位和 Mo 空位发生直接带隙到间接带隙的转变,双 Mo 空位发生半导体到准金属的转变。出现空位缺陷后,二碲化钼缺陷态体系中的结合能始终为负,结构保持稳定。本文选择了最稳定的双Te空位态进行碱土金属的置换掺杂,掺入Be原子后形态变化量最大,掺入Ca原子后带隙值下降最明显。掺入 Be 原子后,直接带隙半导体保持不变。掺入 Mg、Sr 和 Ba 原子后,带隙由直接带隙变为间接带隙。掺入 Ca 原子的双 Te 缺陷态 MoTe2 有过渡到准金属的趋势。在光电特性方面,该系统的吸收峰和反射峰都发生了蓝移。
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引用次数: 0
Unveiling the energetic complexity of noncovalent interactions in halogenated dimers 揭示卤代二聚体中非共价相互作用的能量复杂性
IF 2.3 3区 化学 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-07-11 DOI: 10.1002/qua.27445
Fang Liu, Likai Du

The understanding of noncovalent interactions is crucial in explaining critical phenomena such as self-assembly, chemical reactivity, and crystallization. This work examines the energetic diversity of conformations and local minima for several halogenated dimers, represented as R-X (R = H, F, CH3, CF3; X = Cl, Br, I). Thousands of configurations are randomly generated and refined through geometric optimizations to yield a diverse set of molecular conformers. Frequency calculations were performed for all optimized conformers to confirm that they are local minima. The noncovalent interactions in optimized dimers of halogen-containing molecules were analyzed with atom in molecules (AIM) method and symmetry-adapted perturbation theory (SAPT). Additionally, a protocol for generating machine learning models to recover accurate predictions of the physically meaningful SAPT energy components with minor computational cost is presented. These results deepen our understanding of the intricate energy balance and dedicated equilibrium of different noncovalent interactions in halogenated dimers.

了解非共价相互作用对于解释自组装、化学反应和结晶等关键现象至关重要。这项研究考察了以 R-X 表示的几种卤代二聚体(R = H、F、CH3、CF3;X = Cl、Br、I)的构象能量多样性和局部最小值。数千种构象是随机生成的,并通过几何优化进行了细化,从而产生了一系列不同的分子构象。对所有优化后的构象进行频率计算,以确认它们是局部最小值。利用分子中原子(AIM)方法和对称性适应扰动理论(SAPT)分析了含卤分子优化二聚体中的非共价相互作用。此外,还介绍了一种生成机器学习模型的协议,以较小的计算成本恢复对有物理意义的 SAPT 能量成分的准确预测。这些结果加深了我们对卤代二聚物中错综复杂的能量平衡和不同非共价相互作用的专用平衡的理解。
{"title":"Unveiling the energetic complexity of noncovalent interactions in halogenated dimers","authors":"Fang Liu,&nbsp;Likai Du","doi":"10.1002/qua.27445","DOIUrl":"https://doi.org/10.1002/qua.27445","url":null,"abstract":"<p>The understanding of noncovalent interactions is crucial in explaining critical phenomena such as self-assembly, chemical reactivity, and crystallization. This work examines the energetic diversity of conformations and local minima for several halogenated dimers, represented as R-X (R = H, F, CH<sub>3</sub>, CF<sub>3</sub>; X = Cl, Br, I). Thousands of configurations are randomly generated and refined through geometric optimizations to yield a diverse set of molecular conformers. Frequency calculations were performed for all optimized conformers to confirm that they are local minima. The noncovalent interactions in optimized dimers of halogen-containing molecules were analyzed with atom in molecules (AIM) method and symmetry-adapted perturbation theory (SAPT). Additionally, a protocol for generating machine learning models to recover accurate predictions of the physically meaningful SAPT energy components with minor computational cost is presented. These results deepen our understanding of the intricate energy balance and dedicated equilibrium of different noncovalent interactions in halogenated dimers.</p>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":null,"pages":null},"PeriodicalIF":2.3,"publicationDate":"2024-07-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141608002","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
Computing Molecular Descriptors of Boron Icosahedral sheet 计算硼二十面体薄片的分子描述符
IF 2.3 3区 化学 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-07-05 DOI: 10.1002/qua.27443
D. Antony Xavier, Theertha Nair A., Muhammad Usman Ghani, Annmaria Baby, Fairouz Tchier

Boron, the element which is in close proximity with carbon in the periodic table has been hypothesized to produce diverse two-dimensional structures that differ from well-studied 2D materials. Icosahedron B12$$ {mathcal{B}}_{12} $$, the monomers of which form the crystalline boron structure, appears as a recurring pattern in the chemistry of boron compounds, elemental boron and boron-rich materials, functions as a building block in a majority of boron allotropes. The topological study of the icosahedral sheets is a necessary field to be investigated for the effective analysis and characterization of its physico-chemical attributes without undertaking time-consuming experimental research. The topological descriptors being expressed as numerical values enable scientists to compare and correlate data, which can be applied to quantitative structure-activity relationships and quantitative structure-property relationships modeling. In this study, various degree based molecular descriptors of the crystal boron icosahedral α$$ alpha $$ sheet Bα(a,b)$$ {mathcal{B}}_{alpha}left(mathfrak{a},mathfrak{b}right) $$ has been formulated from a two-dimensional lattice perspective using the 𝕄-polynomial approach. To establish the significance of these descriptors in the study of chemical attributes, an efficient linear regression modeling has also been performed, enabling the prediction of properties of several other boron sheets.

硼是元素周期表中与碳相邻的元素,据推测,硼能产生不同的二维结构,这些二维结构不同于研究得很透彻的二维材料。二十面体 B 12 $$ {mathcal{B}}_{12}二十面体 B 12 $$ {mathcal{B}}_{12}$ ,其单体形成了结晶硼结构,在硼化合物、硼元素和富硼材料的化学中反复出现,在大多数硼同素异形体中发挥着构筑基块的作用。为了有效分析和表征二十面体薄片的物理化学属性,无需进行耗时的实验研究,二十面体薄片的拓扑研究是一个必要的研究领域。拓扑描述符用数值表示,科学家们可以对数据进行比较和关联,从而应用于定量结构-活性关系和定量结构-性质关系建模。本研究采用𝕄-polynomial 方法,从二维晶格的角度制定了晶体硼二十面体 α $$ alpha $$ 片 B α ( a , b ) $$ {mathcal{B}}_{alpha}left(mathfrak{a},mathfrak{b}right) $$ 的各种基于度的分子描述符。为了确定这些描述符在化学属性研究中的重要性,还进行了有效的线性回归建模,从而能够预测其他几种硼片的属性。
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引用次数: 0
Recent mathematical advances in coupled cluster theory 耦合簇理论的最新数学进展
IF 2.3 3区 化学 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-07-05 DOI: 10.1002/qua.27437
Fabian M. Faulstich

This article presents an educational overview of the latest mathematical developments in coupled cluster (CC) theory, beginning with Schneider's seminal work from 2009 that introduced the first local analysis of CC theory. We provide a tutorial review of second quantization and the CC ansatz, laying the groundwork for understanding the mathematical basis of the theory. This is followed by a detailed exploration of the most recent mathematical advancements in CC theory. Our review starts with an in-depth look at the local analysis pioneered by Schneider which has since been applied to various CC methods. We subsequently discuss the graph-based framework for CC methods developed by Csirik and Laestadius. This framework provides a comprehensive platform for comparing different CC methods, including multireference approaches. Next, we delve into the latest numerical analysis results analyzing the single reference CC method developed by Hassan, Maday, and Wang. This very general approach is based on the invertibility of the CC function's Fréchet derivative. We conclude the article with a discussion on the recent incorporation of algebraic geometry into CC theory, highlighting how this novel and fundamentally different mathematical perspective has furthered our understanding and provides exciting pathways to new computational approaches.

本文介绍了耦合簇(CC)理论的最新数学发展概况,从施耐德 2009 年的开创性工作开始,首次提出了 CC 理论的局部分析。我们对二次量子化和 CC 解析进行了教程式的回顾,为理解该理论的数学基础奠定了基础。随后,我们将详细探讨 CC 理论在数学上的最新进展。我们首先深入探讨了施耐德开创的局部分析方法,该方法后来被应用于各种 CC 方法。随后,我们讨论了 Csirik 和 Laestadius 为 CC 方法开发的基于图的框架。该框架为比较不同的 CC 方法(包括多参考方法)提供了一个全面的平台。接下来,我们深入分析哈桑、马代和王开发的单参考 CC 方法的最新数值分析结果。这种非常通用的方法基于 CC 函数弗雷谢特导数的可逆性。文章的最后,我们讨论了最近将代数几何纳入 CC 理论的情况,强调了这种新颖的、根本不同的数学视角如何进一步加深了我们的理解,并为新的计算方法提供了令人兴奋的途径。
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引用次数: 0
A quantum chemical investigation of energetic, geometric, mechanistic, and kinetic aspects of multiple proton transfer in cyclic H2O, H2S, and H2O-H2S clusters 对环状 H2O、H2S 和 H2O-H2S 簇中多质子转移的能量、几何、机械和动力学方面的量子化学研究
IF 2.3 3区 化学 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-07-05 DOI: 10.1002/qua.27442
Monu, Binod Kumar Oram, Biman Bandyopadhyay

Multiple proton transfers in cyclic homogenous and mixed H2O-H2S clusters from trimers to pentamers have been investigated at an affordable and accurate level of theory. Reaction force and Wiberg bond index analyses showed the process to be nearly synchronous in all the homogenous clusters, while asynchronous in the mixed clusters; always initiated by movement of the SH protons to the H-bonded O atoms. The barriers for proton transfers exhibited a complex pattern, decreasing initially from the homogeneous H2O cluster upon replacement of one H2O by an H2S moiety and subsequently rising monotonically with each subsequent replacement(s) to becoming highest in pure H2S clusters. Finally, the impact of the energetic and mechanistic modulations on the proton transfer kinetics has been studied.

我们以经济、精确的理论水平研究了从三聚体到五聚体的循环同源和混合 H2O-H2S 团簇中的多重质子转移。反应力和维伯格键指数分析表明,在所有同质簇中,质子转移过程几乎是同步进行的,而在混合簇中则是非同步进行的;质子转移总是由 SH 质子移动到以 H 键结合的 O 原子上开始的。质子转移的壁垒表现出复杂的模式,从均质 H2O 簇开始,当一个 H2O 被一个 H2S 分子取代时,壁垒降低,随后随着每次取代单调上升,在纯 H2S 簇中壁垒最高。最后,还研究了能量和机理调节对质子转移动力学的影响。
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引用次数: 0
On the wavefunction cutoff factors of atomic hydrogen confined by an impenetrable spherical cavity 关于被不可穿透的球形空腔限制的原子氢的波函数截止因子
IF 2.3 3区 化学 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-06-24 DOI: 10.1002/qua.27441
Roberto Reyes-García, Salvador A. Cruz, Remigio Cabrera-Trujillo

The Schrödinger equation for the hydrogen atom enclosed by an impenetrable spherical cavity is solved through a Finite-Differences approach to gain an insight on the actual nature and structure of the ansatz wavefunction cutoff factor widely used in an ad hoc manner in corresponding variational calculations to comply with the Dirichlet boundary conditions. The results of this work provide a theoretical foundation for the choice of the appropriate analytical cutoff functions that fulfill the boundary conditions. We find three different regions for the behavior of the cutoff functions. Small cavity radius where the cutoff function has a parabolic behavior, an intermediate region where the cutoff function is quasi-linear, and a large cavity region where the cutoff function is a step-like function. We deduce the traditional linear and quadratic cutoff functions used in the literature as well as its validity region for the confining radius. Finally, we provide a mathematical deduction of the exact cutoff function in terms of the nodal structure of the free hydrogenic wavefunctions and a relation to the Laguerre polynomials for some cavity radii where the free atomic energy level coincides with a confined energy level. We find that the cutoff function transit over several unconfined solutions in terms of its nodal structure as the system is compressed.

通过有限差分方法求解了被坚不可摧的球形空腔包围的氢原子的薛定谔方程,从而深入了解了在相应的变分计算中为符合迪里夏特边界条件而临时广泛使用的安萨特波函数截止因子的实际性质和结构。这项工作的结果为选择满足边界条件的适当解析截止函数提供了理论基础。我们发现截止函数的行为有三个不同的区域。小空腔半径区域的截止函数是抛物线行为,中间区域的截止函数是准线性行为,大空腔区域的截止函数是阶梯状行为。我们推导出文献中使用的传统线性和二次方截止函数,以及其对约束半径的有效区域。最后,我们根据自由氢化波函数的节点结构和拉盖尔多项式与某些空腔半径的关系,对自由原子能级与约束能级重合时的精确截止函数进行了数学推导。我们发现,当系统被压缩时,截止函数会根据其节点结构在几个非约束解上发生转换。
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引用次数: 0
Integrated quantum chemical calculations, predictive toxicity assessment, absorption, distribution, metabolism, excretion and toxicity profiling and molecular docking analysis to unveil the therapeutic potential of non-oxovanadium(IV) and organotin(IV) complexes targeting breast cancer cells 综合量子化学计算、预测性毒性评估、吸收、分布、代谢、排泄和毒性分析以及分子对接分析,揭示非氧化钒(IV)和有机锡(IV)复合物靶向乳腺癌细胞的治疗潜力
IF 2.3 3区 化学 Q2 Physics and Astronomy Pub Date : 2024-06-24 DOI: 10.1002/qua.27438
Maridula Thakur, Shalima Kumari, Sachin Kumar, Meena Kumari

In this work, theoretical calculations of o-phenylphenol-based non-oxovanadium(IV) and organotin(IV) complexes, previously prepared and reported by our group, have been carried out by density functional theory (DFT). Density functional theory quantum chemical computations were used to explore the structural and spectroscopic characteristics of the complexes in this study. The inhibitory nature of complexes were revealed via molecular docking research, which were performed against selected breast cancer cell proteins, 5NWH and 3HB5. The optimization and stability of complexes 1–6, were conducted using optimized DFT/B3LYP/6–311++G (d, p) level. Simulated computations of the molecular electrostatic potential surface were also performed to analyze the reactive behavior of the non-oxovanadium(IV) and organotin(IV) complexes. The stability and molecular reactivity of the molecules were computed using the HOMO-LUMO energies, energy gap, chemical potential (μ), electronegativity (χ), hardness (η), and softness (S) values. In silico analysis through molecular docking, ADMET properties and toxicity evaluation was used to assess its anticancer activity, drug-likeness property and toxicity. The binding constant value, evaluated from molecular docking, was found to be very promising, 10.1 kcal mol−1 observed for vanadium complex 5 and the complexes were found to exhibit inhibition constant as low as 0.0378 μMol. Root-mean-square deviation (RMSD) has been carried out to validate molecular docking studies, which have been found to be below 2.0 Å for the complexes, indicating successful docking of the ligand-protein complex by the program. The complexes, evaluated for their toxicity behavior in terms of Lethal Dose, based on Globally Harmonized System (GHS), have been found to be chemical safe falling under the category III and V and hence can find use as future metallo-based drugs.

本研究采用密度泛函理论(DFT)对我们课题组之前制备和报道的邻苯基苯酚基非氧钒(IV)和有机锡(IV)配合物进行了理论计算。本研究利用密度泛函理论量子化学计算探讨了配合物的结构和光谱特性。通过分子对接研究揭示了复合物对所选乳腺癌细胞蛋白 5NWH 和 3HB5 的抑制性质。使用优化的 DFT/B3LYP/6-311++G (d, p) 水平对复合物 1-6 进行了优化并确定了其稳定性。此外,还对分子静电位面进行了模拟计算,以分析非氧化钒(IV)和有机锡(IV)配合物的反应行为。利用 HOMO-LUMO 能量、能隙、化学势 (μ)、电负性 (χ)、硬度 (η) 和软度 (S) 值计算了分子的稳定性和分子反应性。通过分子对接、ADMET 特性和毒性评估进行的硅学分析评估了其抗癌活性、药物相似性和毒性。通过分子对接评估发现,钒络合物 5 的结合常数值很高,为-10.1 kcal mol-1,络合物的抑制常数低至 0.0378 μMol。为验证分子对接研究,还进行了均方根偏差(RMSD)验证,发现复合物的均方根偏差低于 2.0 Å,表明配体与蛋白质复合物的对接程序取得了成功。根据《全球统一制度》(GHS)对这些复合物的毒性行为进行了致命剂量评估,发现它们的化学安全性属于第三类和第五类,因此可以用作未来的金属基药物。
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引用次数: 0
期刊
International Journal of Quantum Chemistry
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