Polycyclic aromatic systems are prevalent in chemistry and materials science because their thermodynamic stability, planarity, and tunable electronic properties make them uniquely suited for various uses. These properties are closely linked to the aromaticity of the systems. Therefore, characterizing the aromatic behavior is useful for designing new functional compounds and understanding their reactivity. NICS-XY-scans are a popular and simple tool for investigating the aromatic trends in polycyclic systems. Herein we present Predi-XY: an automated system for generating NICS-XY-scans for polycyclic aromatic systems using an additivity scheme. The program provides the predicted scans at a fraction of the computational cost of a full quantum mechanical calculation and enables rapid comparison of various polycyclic aromatic systems.

多环芳族体系在化学和材料科学中很普遍，因为它们的热力学稳定性，平面性和可调节的电子特性使其特别适合各种用途。这些特性与系统的芳香性密切相关。因此，表征芳族行为对于设计新的功能化合物和理解其反应性很有用。NICS-XY扫描是一种流行且简单的工具，用于研究多环系统中的芳香趋势。在这里，我们介绍Predi-XY：使用加和方案为多环芳族体系生成NICS-XY扫描的自动化系统。该程序以全量子力学计算的一小部分计算成本提供了预测的扫描，并能够快速比较各种多环芳族体系。