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引用次数: 0

摘要

通过目前可用的基于量子理论的高级计算方法,有可能确定(预测)特定化学物质(通常是分子)的主要结构、电子、能量、几何和热力学性质,以及它在化学反应中变化的方式。当人们需要估计成千上万种化学物质的性质时,这种高级计算就不再可行了。那么就需要更简单但不那么精确的方法。其中一种方法利用了所谓的“拓扑指数”。根据IUPAC的定义[纯苹果。[化学]. 69(1997)1137]:拓扑指数是指化学结构与各种物理性质、化学反应性或生物活性之间的关联,与化学构成相关的数值。在讲座的第一部分,我们展示了“数值”与人类活动的各个领域中遇到的许多其他复杂现象有关,这意味着“拓扑指数”的应用远远超出了化学。接下来,我们讨论可能的化合物的数目。简单的计算表明,可能的化合物的数量超过那些已经被实验表征的数量的亿万倍。更糟糕的是,在整个宇宙中,没有足够的物质来制造每种可能化合物的至少一个分子。在讲座的第二部分,我们将介绍一些最流行的拓扑指标,以及它们在处理现实问题中的应用方法。
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TOPOLOGICAL INDICES – WHY AND HOW
By means of presently available high-level computational methods, based on quantum theory, it is possible to determine (predict) the main structural, electronic, energetic, geometric, and thermodynamic properties of a particular chemical species (usually a molecule), as well as the ways in which it changes in chemical reactions. When one needs to estimate such properties of thousands or millions of chemical species, such high-level calculations are no more feasible. Then simpler, but less accurate, approaches are necessary. One such approach utilized so-called “topological indices”. According to IUPAC ‘s definition [Pure Appl. Chem. 69 (1997) 1137]: A topological index is a numerical value associated with chemical constitution for correlation of chemical structure with various physical properties, chemical reactivity or biological activity. In the first part of the lecture, we show that „numerical values“are associated with many other complex phenomena, encountered in various areas of human activity, implying that „topological indices“ are used far beyond chemistry. Next, we discuss the number of possible chemical compounds. Simple calculation shows that the number of possible compounds zillion times exceeds the number of those that have been experimentally characterized. Even worse, in the entire Universe, there is not enough matter to make at least a single molecule of each possible compound. In the second part of the lecture, a few most popular topological indices will be presented, as well as the way in which these can be (and are being) applied in treating real-world problems.
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