Hyperhardness and hypersoftness of atoms and their ions

IF 2.1 4区化学 Q4 BIOCHEMISTRY & MOLECULAR BIOLOGY

Journal of Molecular Modeling Pub Date : 2024-09-21 DOI:10.1007/s00894-024-06136-3

Jarosław Zaklika, Piotr Ordon, Ludwik Komorowski

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引用次数: 0

Abstract

Context

The theory of reactivity based on cDFT has been supplemented with the new method of calculating the atomic and local indices. With the use of previously derived relationship of the electron density gradient to the softness kernel and to the linear response function, we deliver theoretical analysis to obtain significant reactivity indices—the electron density derivatives: local softness and local hypersoftness together with the global hyperhardness index and the derivative of the global softness with respect to the number of electrons. The local derivatives have been applied in the calculation of responses of atoms to perturbation by an external potential by the alchemical approach. The vital role of the local softness has been confirmed; the potential role of the hypersoftness has been indicated.

Method

Our original theoretical scheme has been numerically illustrated with the results obtained with electron density calculations with B3LYP method implemented in Gaussian 16 package. The aug-cc-pvqz basis set has been routinely applied, except for the Ca atom (cc-pvqz). Using the pVTZ basis set recommended by Sadlej was necessary for the potassium atom.

Graphical Abstract

查看原文本刊更多论文

原子及其离子的超硬度和超柔软度。

背景：基于 cDFT 的反应性理论得到了原子指数和局部指数计算新方法的补充。利用之前推导出的电子密度梯度与软度核和线性响应函数的关系，我们通过理论分析获得了重要的反应性指数--电子密度导数：局部软度和局部超软度，以及全局超硬度指数和全局软度相对于电子数的导数。局部导数已被应用于通过炼金术方法计算原子对外部电势扰动的反应。研究证实了局部软度的重要作用，并指出了超软度的潜在作用：我们最初的理论方案已经用高斯 16 软件包中的 B3LYP 方法进行电子密度计算所获得的结果进行了数值说明。除了钙原子（cc-pvqz）外，我们通常使用 aug-cc-pvqz 基集。钾原子必须使用 Sadlej 推荐的 pVTZ 基础集。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Molecular Modeling 化学-化学综合

CiteScore

3.50

自引率

4.50%

发文量

362

审稿时长

2.9 months

期刊介绍： The Journal of Molecular Modeling focuses on "hardcore" modeling, publishing high-quality research and reports. Founded in 1995 as a purely electronic journal, it has adapted its format to include a full-color print edition, and adjusted its aims and scope fit the fast-changing field of molecular modeling, with a particular focus on three-dimensional modeling. Today, the journal covers all aspects of molecular modeling including life science modeling; materials modeling; new methods; and computational chemistry. Topics include computer-aided molecular design; rational drug design, de novo ligand design, receptor modeling and docking; cheminformatics, data analysis, visualization and mining; computational medicinal chemistry; homology modeling; simulation of peptides, DNA and other biopolymers; quantitative structure-activity relationships (QSAR) and ADME-modeling; modeling of biological reaction mechanisms; and combined experimental and computational studies in which calculations play a major role.