py.Aroma: An Intuitive Graphical User Interface for Diverse Aromaticity Analyses

Abstract

The nucleus-independent chemical shift (NICS) criterion plays a significant role in evaluating (anti-)aromaticity. While being readily accessible even for non-computational chemists, adding ghost atoms for multi-points NICS evaluations poses a significant challenge. In this article, I introduce py.Aroma 4, a freely available and open-source Python package designed specifically for analyzing (anti-)aromaticity. Through its user-friendly graphical interface, py.Aroma simplifies and enhances aromaticity analyses by offering key features such as HOMA/HOMER index computation, Gaussian-type input file generation for diverse NICS calculations and corresponding output processing, NMR spectra plotting, and computational supporting information (SI) generation for scientific manuscripts. Additionally, NICS⊥ is suggested for evaluating (anti-)aromaticity for non-planar or tilted rings. Pre-compiled executables for macOS and Windows are freely available online. Facilitate accessibility for users lacking programming experience or time constraints.