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Exploring Caffeine–Phenol Interactions by the Inseparable Duet of Experimental and Theoretical Data
Author(s) -
Usabiaga Imanol,
Camiruaga Ander,
Calabrese Camilla,
Maris Assimo,
Fernández José A.
Publication year - 2019
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.201903478
Subject(s) - intermolecular force , resonance (particle physics) , computer science , experimental data , phenol , biological system , excitation , complex system , chemistry , computational chemistry , statistical physics , chemical physics , molecule , physics , artificial intelligence , mathematics , atomic physics , biology , organic chemistry , quantum mechanics , statistics
Intermolecular interactions are difficult to model, especially in systems formed by multiple interactions. Such is the case of caffeine–phenol. Structural data has been extracted by using mass‐resolved excitation spectroscopy and double resonance techniques. Then the predictions of seven different computational methods have been explored to discover structural and energetic discrepancies between them that may even result in different assignments of the system. The results presented herein highlight the difficulty of constructing functionals to model systems with several competing interactions, and raise awareness of problems with assignments of complex systems with limited experimental information that rely exclusively on energetic data.