Are the chemical families still there? Formal structure of similarity of elements and its thermochemical domain

Eugenio Llanos; Wilmer Leal; Andrés Bernal; Jürgen Jost; Peter F. Stadler

doi:10.1098/rspa.2024.0165

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Are the chemical families still there? Formal structure of similarity of elements and its thermochemical domain

Journal article

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Are the chemical families still there? Formal structure of similarity of elements and its thermochemical domain

Eugenio Llanos, Wilmer Leal, Andrés Bernal, Jürgen Jost and Peter F. Stadler

Proceedings of the Royal Society A, Vol.480(2298)

2024

DOI: https://doi.org/10.1098/rspa.2024.0165

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Abstract

Big Data

Chemical Similarity

Computational History Of Chemistry

Computer Science

Data Analysis

Periodic System Of Chemical Elements

Thermochemical Domain Of Chemistry

The periodic table organizes chemical elements into families based on their similarity, now understood through Quantum Mechanics. However, these families were inferred from limited compounds in the nineteenth century. Since then, the number of compounds has exponentially grown, leading to the discovery of new types unknown to pioneers. This situation prompts the question of whether these families can still be discerned from the amassed data, or if their recognition is confined to specific thermochemical domains. To address this inquiry, we conducted a comprehensive exploration by comparing formulae (1771–2015) as a proxy for chemical similarity. Our findings reveal that stoichiometry not only captures a significant portion of the trends observed within families but also unveils other intriguing features of the formal structure of chemical similarity. These patterns approach equivalence classes independent of thermochemical context and demonstrate high resilience. Temporal analysis demonstrates that, since approximately 1980, similarity is diminishing due to an increasing production of unique formulae for nearly all elements. Nevertheless, chemical families endure over time and they stand out as the most robust similarity patterns. Our analysis offers compelling evidence that any study will reach the same conclusions, provided there is a sufficient diversity in input compound data.

Details

Title: Are the chemical families still there? Formal structure of similarity of elements and its thermochemical domain
Authors/Creators: Eugenio Llanos - Leipzig University
Wilmer Leal - University of Florida
Andrés Bernal - Murdoch University
Jürgen Jost - Max Planck Institute for Mathematics
Peter F. Stadler - Leipzig University
Publication Details: Proceedings of the Royal Society A, Vol.480(2298)
Publisher: The Royal Society
Grant note: Fundación para la promoción de la investigación y la tecnología; ; (http://dx.doi.org/10.13039/100019623)
Identifiers: 991005703764007891
Murdoch Affiliation: Australian National Phenome Centre; Centre for Computational and Systems Medicine
Language: English
Resource Type: Journal article

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Collaboration types: Domestic collaboration; International collaboration
Citation topics: 5 Physics; 5.318 Physics Education; 5.318.2337 Atomic Theory Evolution
Web Of Science research areas: Chemistry, Multidisciplinary
ESI research areas: Physics