ArticleMolecules (Basel, Switzerland)2018
Influence of Hydroxyl Functional Group on the Structure and Stability of Xanthone: A Computational Approach.
Article in Molecules (Basel, Switzerland), 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
3 citing papers in PubMed.
- Synthesis and in vitro assay of hydroxyxanthones as antioxidant and anticancer agents.Scientific reports · 2022Article
- From Natural Products to New Synthetic Small Molecules: A Journey through the World of Xanthones.Molecules (Basel, Switzerland) · 2021Review
- Spectral deep learning for prediction and prospective validation of functional groups.Chemical science · 2020Article
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2 authors.
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Abstract
The present work addresses computational research focused on the energetic and structural properties of four isomers monohydroxyxanthone, using the G3(MP2)//B3LYP method, in order to evaluate the influence of the hydroxyl (-OH moiety) functional group on the xanthone molecule. The combination of these computational results with previous experimental data of these compounds enabled the determination of their enthalpies, entropies and Gibbs energies of formation, in the gaseous phase, and consequently to infer about the relative thermodynamic stability of the four isomers. Other issues were also addressed for the hydroxyxanthone isomers, namely the conformational and the tautomeric equilibrium analysis of the optimized molecular structures, the frontier orbitals, and the electrostatic potential energy maps. Complementarily, an energetic study of the intramolecular O - H ⋯ O hydrogen bond for 1-hydroxanthone was also performed.
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