Balasubramanian K
Department of Chemistry, Arizona State University, Tempe 85287-1604, USA.
SAR QSAR Environ Res. 1994;2(1-2):59-77. doi: 10.1080/10629369408028840.
The objective of this article is to outline both graph-theoretically based and quantum chemically based structural indices of potential use in quantitative structure activity correlations. We consider graph-theoretical indices such as the connectivity index, topological index, Wiener index and molecular ID indices. Several structural and geometry-dependent indices can be derived from semiempirical and ab initio quantum calculations based on the charge densities, overlap matrices, frontier orbitals, molecular hardness, free valence, density matrices, quantum spectral difference indices, quantum spectral indices and bond matrices. Finally, the use of electrostatic potentials and charge densities for the prediction of reactive sites will be discussed.
本文的目的是概述在定量构效关系中可能有用的基于图论和基于量子化学的结构指标。我们考虑图论指标，如连接性指数、拓扑指数、维纳指数和分子识别指数。基于电荷密度、重叠矩阵、前沿轨道、分子硬度、自由价、密度矩阵、量子光谱差异指数、量子光谱指数和键矩阵的半经验和从头算量子计算，可以导出几个与结构和几何相关的指标。最后，将讨论使用静电势和电荷密度来预测反应位点。
