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

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.A...

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Bibliographic Details
Published in:Chemistry an international journal 2024-12, Vol.6 (6), p.1692-1703
Main Author: Wang, Zhe
Format: Article
Language:English
Subjects:
Accessibility
Aroma
Aromaticity
Chemical equilibrium
Gaussian process
Geometry
Graphical user interface
HOMA
ICSS
Magnetic fields
Methods
NICS
NMR
Nuclear magnetic resonance
User interface
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Summary: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.
ISSN:2624-8549
DOI:10.3390/chemistry6060103