Quantum molecular similarity. 1. BCP space
Quantum molecular similarity. 1. BCP space
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量子分子相似性。
DOI：
10.1021/jp984735q
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发表时间：
1999
影响因子：
2.9
通讯作者：
P. Popelier
中科院分区：
文献类型：
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作者：
P. Popelier
我们提出了一个新的相似性度量操作在一个抽象的空间跨越的属性评价在键临界点的理论定义的原子分子。因此，我们代表分子的简洁和可靠的，从他们的从头算波函数提取相关信息。从而避免了连续量子相似性度量的典型问题。这种新方法的实际应用充分说明了通过哈米特方程的帕拉和Meta位取代的苯甲酸。在BCP（键临界点）空间中分子间距离定义的基础上，我们能够再现由一组取代同系物的著名σ常数确定的酸度实验序列。此外，我们的方法指出了分子的共同反应中心在哪里。由于这些有希望的结果，我们开始了一项研究计划，系统地解决这项工作中概述的进一步问题。我们的方法的普遍性和可行性将...
We propose a new similarity measure operating in an abstract space spanned by properties evaluated at bond critical points defined by the theory of Atoms in Molecules. Consequently, we represent molecules compactly and reliably, extracting the relevant information from their ab initio wave function. Typical problems of continuous quantum similarity measures are thereby avoided. The practical use of this novel method is adequately illustrated via the Hammett equation for para and meta substituted benzoic acids. On the basis of our definition of distances between molecules in BCP (Bond Critical Point) space, we are able to reproduce the experimental sequence of acidities determined by the well-known σ constant of a set of substituted congeners. Moreover, our approach points out where the common reactive center of the molecules is. Due to these promising results we embark on a research program systematically addressing further issues outlined in this work. The generality and feasibility of our approach will ...