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.
Usabiaga I., Camiruaga A., Calabrese C., Maris A., Fernandez J.A. (2019). Exploring Caffeine–Phenol Interactions by the Inseparable Duet of Experimental and Theoretical Data. CHEMISTRY-A EUROPEAN JOURNAL, 25(62), 14230-14236 [10.1002/chem.201903478].
Exploring Caffeine–Phenol Interactions by the Inseparable Duet of Experimental and Theoretical Data
Usabiaga I.;Calabrese C.;Maris A.;
2019
Abstract
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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
