Hall L H, Kier L B
Department of Chemistry, Eastern Nazarene College, Quincy, MA 02170, USA.
J Mol Graph Model. 2001;20(1):4-18. doi: 10.1016/s1093-3263(01)00097-3.
Significant issues in the representation of molecular structure and the development of the molecular connectivity paradigm are presented. In the molecular connectivity paradigm, molecular structure is represented directly. Kier and Hall developed the method by creating ways to encode electronic information based on the paradigm developed from the Randić branching index. The simple and valence delta values were created to encode atomic and valence-state electronic information through counts of sigma, pi, and lone pair electrons. A family of indices was created to provide a wide range of structure information. The key aspects of the development are presented and discussed in such a way as to reveal, at least in part, the imaginative thinking involved in the process. Possible future roles for molecular connectivity chi indices are discussed.
本文介绍了分子结构表示中的重大问题以及分子连接性范式的发展。在分子连接性范式中，分子结构是直接表示的。基尔（Kier）和霍尔（Hall）通过基于从兰迪奇（Randić）分支指数发展而来的范式创建编码电子信息的方法，开发了该方法。通过对σ键、π键和孤对电子的计数，创建了简单值和价态差值来编码原子和价态电子信息。创建了一系列指数以提供广泛的结构信息。以至少部分揭示该过程中所涉及的创造性思维的方式，介绍并讨论了该发展的关键方面。还讨论了分子连接性χ指数未来可能发挥的作用。
