dc.contributor.author | Torres Hernández, Fernando | |
dc.contributor.author | Pinillos, Paul | |
dc.contributor.author | Li, Wenqin | |
dc.contributor.author | Saragi, Rizalina Tama | |
dc.contributor.author | Camiruaga Leza, Ander | |
dc.contributor.author | Juanes, Marcos | |
dc.contributor.author | Usabiaga Gutiérrez, Imanol | |
dc.contributor.author | Lesarri, Alberto | |
dc.contributor.author | Fernández González, José Andrés ![ORCID](/themes/Mirage2//images/orcid_16x16.png) | |
dc.date.accessioned | 2024-06-25T16:57:19Z | |
dc.date.available | 2024-06-25T16:57:19Z | |
dc.date.issued | 2024-05 | |
dc.identifier.citation | The Journal of Physical Chemistry Letters 15(21) : 5674–5680 (2024) | es_ES |
dc.identifier.issn | 1948-7185 | |
dc.identifier.uri | http://hdl.handle.net/10810/68668 | |
dc.description.abstract | Noncovalent interactions involving sulfur centers play a relevant role in biological and chemical environments. Yet, detailed molecular descriptions are scarce and limited to very simple model systems. Here we explore the formation of the elusive S–H···S hydrogen bond and the competition between S–H···O and O–H···S interactions in pure and mixed dimers of the conformationally flexible molecules 2-phenylethanethiol (PET) and 2-phenylethanol (PEAL), using the isolated and size-controlled environment of a jet expansion. The structure of both PET–PET and PET–PEAL dimers was unraveled through a comprehensive methodology that combined rotationally resolved microwave spectroscopy, mass-resolved isomer-specific infrared laser spectroscopy, and quantum chemical calculations. This synergic experimental–computational approach offered unique insights into the potential energy surface, conformational equilibria, molecular structure, and intermolecular interactions of the dimers. The results show a preferential order for establishing hydrogen bonds following the sequence S–H···S < S–H···O ≲ O–H···S < O–H···O, despite the hydrogen bond only accounting for a fraction of the total interaction energy. | es_ES |
dc.description.sponsorship | Funding from the Spanish Ministerio de Ciencia e Innovación (MICINN, 10.13039/501100011033) and ERDF (grants PID2021-127918NB-I00 and PID2021-125015NB-I00), Basque Government (IT1491-22) and Junta de Castilla y León – ERDF (grant INFRARED IR2021-UVa13) is gratefully acknowledged. M.J. thanks Universidad de Valladolid and Ministerio de Universidades for a “Margarita Salas” postdoctoral grant. W.L. thanks the China Scholarship Council for a research grant. | es_ES |
dc.language.iso | eng | es_ES |
dc.publisher | ACS | es_ES |
dc.relation | info:eu-repo/grantAgreement/MICINN/PID2021-127918NB-I00 | es_ES |
dc.relation | info:eu-repo/grantAgreement/MICINN/PID2021-125015NB-I00 | es_ES |
dc.rights | info:eu-repo/semantics/openAccess | es_ES |
dc.rights.uri | http://creativecommons.org/licenses/by/3.0/es/ | * |
dc.title | Competition between O–H and S–H intermolecular interactions in conformationally complex systems: The 2-Phenylethanethiol and 2-Phenylethanol dimers | es_ES |
dc.type | info:eu-repo/semantics/article | es_ES |
dc.rights.holder | © 2024 The Authors. Published by American Chemical Society. This publication is licensed under
CC-BY 4.0. | es_ES |
dc.rights.holder | Atribución 3.0 España | * |
dc.relation.publisherversion | https://pubs.acs.org/doi/10.1021/acs.jpclett.4c00903 | es_ES |
dc.identifier.doi | 10.1021/acs.jpclett.4c00903 | |
dc.departamentoes | Química física | es_ES |
dc.departamentoeu | Kimika fisikoa | es_ES |