dc.contributor.author | Calabrese, Camilla | |
dc.contributor.author | Temelso, Berhane | |
dc.contributor.author | Usabiaga Gutiérrez, Imanol | |
dc.contributor.author | Seifert, Nathan A. | |
dc.contributor.author | Basterrechea Elguezabal, Francisco José ![ORCID](/themes/Mirage2//images/orcid_16x16.png) | |
dc.contributor.author | Prampolini, Giacomo | |
dc.contributor.author | Shields, George C. | |
dc.contributor.author | Pate, Brooks H. | |
dc.contributor.author | Evangelisti, Luca | |
dc.contributor.author | Cocinero Pérez, Emilio José | |
dc.date.accessioned | 2021-07-21T08:04:07Z | |
dc.date.available | 2021-07-21T08:04:07Z | |
dc.date.issued | 2021-07-26 | |
dc.identifier.citation | Angewandte Chemie International Edition 60(31) : 16894-16899 (2021) | es_ES |
dc.identifier.issn | 1433-7851 | |
dc.identifier.issn | 1521-3773 | |
dc.identifier.uri | http://hdl.handle.net/10810/52537 | |
dc.description.abstract | The role of non-covalent interactions (NCIs) has broadened with the inclusion of new types of interactions and a plethora of weak donor/acceptor partners. This work illustrates the potential of chirped-pulse Fourier transform microwave technique, which has revolutionized the field of rotational spectroscopy. In particular, it has been exploited to reveal the role of NCIs' in the molecular self-aggregation of difluoromethane where a pentamer, two hexamers and a heptamer were detected. The development of a new automated assignment program and a sophisticated computational screening protocol was essential for identifying the homoclusters in conditions of spectral congestion. The major role of dispersion forces leads to less directional interactions and more distorted structures than those found in polar clusters, although a detailed analysis demonstrates that the dominant interaction energy is the pairwise interaction. The tetramer cluster is identified as a structural unit in larger clusters, representing the maximum expression of bond between dimers. | es_ES |
dc.description.sponsorship | We thank MINECO (CTQ2017-89150-R), Basque Government (IT1162-19 and PIBA2018-11), the UPV/EHU (PPG17/10, GIU18/207), CSIC (2018FR0036, LINKA20249), University of Bologna (RFO), Fondazione CARISBO (2018/0353) and NSF (CHE-1903871 and CHE-2018427) for the financial support. C.C thanks MINECO for a Juan de la Cierva contract. L.E. was supported by Marie Curie fellowship PIOF-GA-2012-328405 | es_ES |
dc.language.iso | eng | es_ES |
dc.publisher | Wiley | es_ES |
dc.relation | info:eu-repo/grantAgreement/MINECO/CTQ2017-89150-R | es_ES |
dc.relation | info:eu-repo/grantAgreement/EC/FP7/328405 | es_ES |
dc.rights | info:eu-repo/semantics/openAccess | es_ES |
dc.rights.uri | http://creativecommons.org/licenses/by/3.0/es/ | * |
dc.subject | difluoromethane | es_ES |
dc.subject | molecular clusters | es_ES |
dc.subject | non covalent interactions | es_ES |
dc.subject | quantum chemical calculations | es_ES |
dc.subject | rotational spectroscopy | es_ES |
dc.subject | hydrogen-bond | es_ES |
dc.subject | gas-phase | es_ES |
dc.subject | microwave | es_ES |
dc.subject | oligomers | es_ES |
dc.subject | world | es_ES |
dc.title | The Role of Non-Covalent Interactions on Cluster Formation: Pentamer, Hexamers and Heptamer of Difluoromethane | es_ES |
dc.type | info:eu-repo/semantics/article | es_ES |
dc.rights.holder | This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY 4.0) | es_ES |
dc.rights.holder | Atribución 3.0 España | * |
dc.relation.publisherversion | https://onlinelibrary-wiley-com.ehu.idm.oclc.org/doi/10.1002/anie.202103900 | es_ES |
dc.identifier.doi | 10.1002/anie.202103900 | |
dc.contributor.funder | European Commission | |
dc.departamentoes | Química física | es_ES |
dc.departamentoeu | Kimika fisikoa | es_ES |