Cigarette and coffee: Exploring caffeine-phenol interactions by the inseparable duet of experimental and theoretical data.

Clicks: 225
ID: 34861
2019
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Ranked #66 of 117 articles by views in Chemistry (Weinheim an der Bergstrasse, Germany)

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Abstract
Intermolecular interactions are difficult to model, especially in systems formed by multiple interactions. Such is the case of caffeine-phenol. We extracted structural data using mass-resolved excitation spectroscopy and double resonance techniques. Then we explored the predictions of seven different computational methods, to discover structural and energetic discrepancies between them that may even result in different assignments of the system. The results presented here, highlight the difficulty of constructing functionals to model systems with several competing interactions, and rise the alarm about assignments of complex systems with limited experimental information, relying exclusively on energetic data.
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usabiaga2019cigarettechemistry Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors Usabiaga, Imanol;Camiruaga, Ander;Calabrese, Camilla;Maris, Assimo;Fernández, Jose Andres;
Journal Chemistry (Weinheim an der Bergstrasse, Germany)
Year 2019
DOI
10.1002/chem.201903478
URL
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