The dual descriptor potential

IF 1.7 3区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Journal of Mathematical Chemistry Pub Date : 2024-03-05 DOI:10.1007/s10910-024-01583-y

Jorge I. Martínez-Araya

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Abstract

The dual descriptor potential (DDP) has appeared in several papers, It is proposed as a local reactivity descriptor within the framework of the Conceptual Density Functional Theory and as a complementary tool of the molecular electrostatic potential (MEP) rather than the dual descriptor (DD). DDP provides information concerning the most energetically favorable sites to undergo nucleophilic and electrophilic attacks. Unlike the dual descriptor, DDP is directly related with energy. Furthermore, the DDP seems to depure the scalar field, allowing us to unveil the predominance of nucleophilic and electrophilic regions on a molecule. This is in stark contrast to the dual descriptor, which tends to scatter around the molecule, hindering the interpretation of the local reactivity on regions that exceed the atomic volume. To the best of our knowledge, this is the first time that DDP is represented as a 3D picture. To assess its capability to describe interaction among molecules, DDP was tested on some molecular systems, along with MEP. Results show that the joint use of these tools helps in the understanding of certain experimental evidences, serving as an alternative to the molecular orbital theory.

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双重描述势

双描述势（DDP）已在多篇论文中出现，它是在概念密度功能理论框架内提出的一种局部反应性描述势，是分子静电势（MEP）而非双描述势（DD）的补充工具。DDP 提供了有关发生亲核和亲电攻击的最有利能量位点的信息。与双重描述因子不同，DDP 与能量直接相关。此外，DDP 似乎可以消除标量场，让我们揭示分子上亲核和亲电区域的主要位置。这与双重描述符形成了鲜明对比，后者倾向于在分子周围散射，阻碍了对超过原子体积区域的局部反应性的解释。据我们所知，这是 DDP 首次以三维图像的形式呈现。为了评估 DDP 描述分子间相互作用的能力，我们在一些分子系统上对 DDP 和 MEP 进行了测试。结果表明，联合使用这些工具有助于理解某些实验证据，可作为分子轨道理论的替代方法。

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来源期刊

Journal of Mathematical Chemistry 化学-化学综合

CiteScore

3.70

自引率

17.60%

发文量

105

审稿时长

6 months

期刊介绍： The Journal of Mathematical Chemistry (JOMC) publishes original, chemically important mathematical results which use non-routine mathematical methodologies often unfamiliar to the usual audience of mainstream experimental and theoretical chemistry journals. Furthermore JOMC publishes papers on novel applications of more familiar mathematical techniques and analyses of chemical problems which indicate the need for new mathematical approaches. Mathematical chemistry is a truly interdisciplinary subject, a field of rapidly growing importance. As chemistry becomes more and more amenable to mathematically rigorous study, it is likely that chemistry will also become an alert and demanding consumer of new mathematical results. The level of complexity of chemical problems is often very high, and modeling molecular behaviour and chemical reactions does require new mathematical approaches. Chemistry is witnessing an important shift in emphasis: simplistic models are no longer satisfactory, and more detailed mathematical understanding of complex chemical properties and phenomena are required. From theoretical chemistry and quantum chemistry to applied fields such as molecular modeling, drug design, molecular engineering, and the development of supramolecular structures, mathematical chemistry is an important discipline providing both explanations and predictions. JOMC has an important role in advancing chemistry to an era of detailed understanding of molecules and reactions.