Model core potentials in chemistry: Developments and applications in the 21st century

化学核心潜力模型：21 世纪的发展和应用

• 批准号: 46770-2012
• 负责人: Klobukowski, Mariusz
• 金额: $ 2.55万
• 依托单位: University of Alberta
• 依托单位国家: 加拿大
• 项目类别: Discovery Grants Program - Individual
• 财政年份: 2015
• 资助国家: 加拿大
• 起止时间: 2015-01-01 至 2016-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=568994
• 关键词: Model; core; potentials; chemistry; Developments

Chemical and biochemical reactions depend on the interactions between valence electrons. This fact is most convincingly demonstrated in the columns of the Periodic Table of the elements, where families of chemically related atoms share identical valence electron configurations. In theoretical chemistry, this property gave rise to pseudopotential methods that eliminate the chemically-inert core electrons, reduce computing time, and allow for the studies of very large molecules which contain heavy atoms, including metal atoms and ions. In our laboratory, we developed an advanced version of the pseudopotential method, known as the model core potential (MCP) method. The MCP method allows for very accurate predictions of properties and interactions in small molecules, medium-size organometallic complexes, and systems of biochemical importance. The method has demonstrated its predictive power by describing properties of new molecules before they were discovered experimentally. We will apply the MCP method to study the chemistry in three important areas: (1) interference with microtubule formation in cells; (2) interactions between heavy metal ions and organic molecules; (3) chemistry of rare gas atoms. The first area is closely related to cancer research: better understanding of the binding between microtubules and ligands is critical in design of alternative drugs. The second area involves the environmentally friendly agents that are capable of extracting toxic ions of heavy metals. In the last area we will explore the unknown territory of radon chemistry to determine which molecules may be discovered. The molecular systems we will study are very large. Fortunately, not all parts of these systems are equal: Important chemistry takes place only in a small part of them while the rest merely forms a molecular framework. Using a hybrid computer code we will treat in detail only the area of important interactions, with the rest of the system described in an approximate way: using this approach we will obtain vital results in a timely fashion.

化学和生物化学反应依赖于价电子之间的相互作用。 这一事实在元素周期表的列中得到了最有力的证明，在这些列中，化学上相关的原子族具有相同的价电子构型。 在理论化学中，这种性质导致了赝势方法的产生，这种方法消除了化学惰性的核心电子，减少了计算时间，并允许研究包含重原子的非常大的分子，包括金属原子和离子。 在我们的实验室中，我们开发了赝势方法的高级版本，称为模型核势（MCP）方法。 MCP方法可以非常准确地预测小分子，中等大小的有机金属络合物和生物化学重要性系统的性质和相互作用。该方法通过在实验发现新分子之前描述它们的性质来证明其预测能力。 我们将应用MCP方法研究三个重要领域的化学：（1）干扰细胞中微管的形成;（2）重金属离子与有机分子之间的相互作用;（3）稀有气体原子的化学。第一个领域与癌症研究密切相关：更好地理解微管和配体之间的结合对于设计替代药物至关重要。第二个领域涉及能够提取有毒重金属离子的环境友好剂。在最后一个领域，我们将探索氡化学的未知领域，以确定哪些分子可能被发现。 我们要研究的分子系统非常大。幸运的是，这些系统中并非所有部分都是平等的：重要的化学反应只发生在其中的一小部分，而其余部分仅仅形成了一个分子框架。使用混合计算机代码，我们将只详细处理重要相互作用的区域，系统的其余部分以近似的方式描述：使用这种方法，我们将及时获得重要的结果。