A predictive model for intramolecular hydrogen bond energy (E_HB) calculation of polyaromatic ortho-hydroxyaldehydes based on a set of small, functionalized hydrocarbons is developed. The complete data set of 18 compounds was used for this study. The model is based on one of four optional categories of molecular descriptors: geometric, spectroscopic, bond order and topological indices. The model of Wiberg bond indices (WBIs) as descriptors of the CC involved bond based on stepwise regression has acceptable prediction abilities for 14 structures of ortho-hydroxyformylobenzo[a]pyrene derivatives already at the semiempirical level. The presented correlation enables a significantly more rapid and quantitative description of the hydrogen bonding strength than the much more time-consuming MTA method. Thus, WBIs are shown to provide a reliable means for fast prescreening of the energy of chelate hydrogen bonds potentially for any polyaromatic derivatives.

建立了一个预测模型，该模型基于一组小的功能化烃，计算聚芳族邻羟基醛的分子内氢键能（E _HB）。这项研究使用了18种化合物的完整数据集。该模型基于分子描述符的四个可选类别之一：几何，光谱，键序和拓扑指数。Wiberg债券指数（WBI）模型作为C的描述符基于逐步回归的C涉及的键在半经验水平上对14个邻羟基甲酰苯并[a] derivatives衍生物的结构具有可接受的预测能力。与耗时得多的MTA方法相比，所呈现的相关性使氢键强度的描述更加快速和定量。因此，显示出WBI提供了一种可靠的手段，用于快速预筛选潜在的任何聚芳族衍生物的螯合氢键能量。