dc.contributor.author | Usabiaga Gutiérrez, Imanol | |
dc.contributor.author | Camiruaga Leza, Ander | |
dc.contributor.author | Calabrese, Camilla | |
dc.contributor.author | Maris, Assimo | |
dc.contributor.author | Fernández González, José Andrés | |
dc.date.accessioned | 2024-02-10T22:06:19Z | |
dc.date.available | 2024-02-10T22:06:19Z | |
dc.date.issued | 2019-11 | |
dc.identifier.citation | Chemistry – A European Journal 25(62) : 14230-14236 (2019) | |
dc.identifier.uri | http://hdl.handle.net/10810/66003 | |
dc.description.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. | |
dc.description.sponsorship | We would like to thank Aran Insausti for his experimental help and useful discussions. The research leading to these results has received funding from the Spanish MINECO and FEDER (CTQ2015-68148 and PGC2018-098561-B-C21) and from the Basque Government (IT971-16). A.C. thanks the Basque Government for a predoctoral fellowship. This work has been possible thanks to support from the computing infrastructure of the i2BASQUE academic network and the SGI/IZO-SGIker network. We would like to thank technical support from the personnel at the UPV/EHU laser facility, especially Dr. Montero for his invaluable advice. C.C. thanks MINECO for a Juan de la Cierva contract. | |
dc.language.iso | eng | es_ES |
dc.publisher | Wiley | |
dc.relation | info:eu-repo/grantAgreement/MINECO/CTQ2015-68148 | |
dc.relation | info:eu-repo/grantAgreement/MICIU/PGC2018-098561-B-C21 | |
dc.rights | info:eu-repo/semantics/openAccess | es_ES |
dc.subject | aggregation | |
dc.subject | density functional calculations | |
dc.subject | laser spectroscopy | |
dc.subject | natural products | |
dc.subject | noncovalent interactions | |
dc.title | Exploring Caffeine–Phenol Interactions by the Inseparable Duet of Experimental and Theoretical Data | es_ES |
dc.type | info:eu-repo/semantics/Article | es_ES |
dc.rights.holder | © 2019 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim. | |
dc.relation.publisherversion | https://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/chem.201903478 | |
dc.identifier.doi | 10.1002/chem.201903478 | |
dc.departamentoes | Química física | |
dc.departamentoeu | Kimika fisikoa | |