{ "dc.contributor.author": "Freiberger, Markus" , "dc.contributor.author": "Stasyuk, Olga A." , "dc.contributor.author": "Perez-Ojeda Rodriguez, M. Eugenia" , "dc.contributor.author": "Echegoyen, Luis A." , "dc.contributor.author": "Solà i Puig, Miquel" , "dc.contributor.author": "Drewello, Thomas" , "dc.date.accessioned": "2025-01-13T18:02:52Z" , "dc.date.available": "2025-01-13T18:02:53Z" , "dc.date.issued": "2024-12-07" , "dc.identifier.issn": "2040-3364" , "dc.identifier.uri": "http://hdl.handle.net/10256/26006" , "dc.description.abstract": "[n]Cycloparaphenylenes ([n]CPPs) are strained macrocycles, comprising only sp2-hybridized carbon atoms. In recent years, [n]CPPs have become of great research interest in the field of supramolecular chemistry since their special structure enables the formation of novel host-guest complexes. In this work, we investigate the gas-phase chemistry of noncovalent complexes of [10 12]CPP with the pristine fullerenes C76/78/84 and the endohedral metallofullerenes (EMFs) Sc3N@D3h-C78, Sc3N@D5h-C80 and M3N@Ih-C80 (M = Sc, Y, Lu, Gd). The [1:1] complexes with [10-12]CPP are detected as radical cations. The stability and charge distributions of these complexes are studied using energy resolved collision-induced dissociation (ER-CID). Our results asses the size complementarity, the influence of fullerene symmetry and size as well as the role of the metal size inside the EMF on the binding affinity and complex stability. Two main trends in complex stability have been found: First, [10-12]CPP form more stable complexes with EMFs than with pristine fullerenes and second, all complexes of EMFs with the C80 skeleton show similar stability despite the different metal clusters encapsulated. Another major finding is the fact that [11]CPP is generally the most suitable host for fullerenes with a C76/78/80/84 skeleton. Considering the charge distributions, we observe the existence of two different fragmentation channels for complexes with EMFs where the radical cation is either located at the CPP or at the EMF: (1) [n]CPP+ + EMF and (2) [n]CPP + EMF+ . This behavior allows a clear distinction of the cage isomers ([11]CPP⊃Sc3N@Ih-C80)+ and ([11]CPP⊃Sc3N@D5h-C80)+ in the MS2 experiment. The experimental results are accompanied by density functional theory (DFT) calculations of ionization potentials (IPs) and fragmentation energies. The computational results fully confirm the measured order of complex stabilities and explain the prevalence of EMF or CPP signals in the spectra by the trend in ionization potentials" , "dc.description.sponsorship": "This work was partially supported by the Spanish Ministerio de Ciencia, Innovación y Universidades MCIN/AEI/10.13039/501100011033 (Network RED2022-134939-T and projects PID2020-113711GB-I00 and PID2023-147424NB-I100), the Generalitat de Catalunya (2017SGR39), and the University of Girona (María Zambrano fellowship REQ2021_C_31 to O. A. S.). Additionally, we are grateful to the DFG for their funding through SFB953 “Synthetic Carbon Allotropes”, Projektnummer 182849149. M. F. thanks the Hanns-Seidel-Stiftung for financial support" , "dc.format.extent": "9 p." , "dc.format.mimetype": "application/pdf" , "dc.language.iso": "eng" , "dc.publisher": "Royal Society of Chemistry (RSC)" , "dc.relation": "PID2020-113711GB-I00" , "dc.relation": "PID2023-147424NB-I00" , "dc.relation.isformatof": "Reproducció digital del document publicat a: https://doi.org/10.1039/d4nr02287d" , "dc.relation.ispartof": "Nanoscale, 2024, vol. 16, núm. 45, p. 21068-21076" , "dc.relation.ispartofseries": "Articles publicats (D-Q)" , "dc.rights": "Reconeixement 4.0 Internacional" , "dc.rights.uri": "http://creativecommons.org/licenses/by/4.0" , "dc.source": "Freiberger, Markus Stasyuk, Olga A. Perez-Ojeda Rodriguez, M. Eugenia Echegoyen, Luis A. Solà i Puig, Miquel Drewello, Thomas 2024 Stability of [10-12]cycloparaphenylene complexes with pristine fullerenes C76,78,84 and endohedral metallofullerenes M3N@C78,80. Nanoscale 16 45 21068 21076" , "dc.subject": "Química supramolecular" , "dc.subject": "Supramolecular chemistry" , "dc.title": "Stability of [10-12]cycloparaphenylene complexes with pristine fullerenes C76,78,84 and endohedral metallofullerenes M3N@C78,80" , "dc.type": "info:eu-repo/semantics/article" , "dc.rights.accessRights": "info:eu-repo/semantics/openAccess" , "dc.relation.projectID": "info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PID2020-113711GB-I00/ES/DISEÑO Y SINTESIS DE FULLERENOS PARA LA CONSTRUCCION DE CELDAS SOLARES HIBRIDAS DE PEROVSKITA Y FULERENOS D ALTO RENDIMIENTO. UN ENFOQUE EXPERIMENTAL Y COMPUTACIONAL SINERGICO/" , "dc.relation.projectID": "info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2021-2023/PID2023-147424NB-I00/ES/DISEÑO COMPUTACIONAL DE COMPUESTOS ORGANICOS PICONJUGADOS PARA APLICACIONES FOTOVOLTAICAS Y OPTOELECTRONICAS/" , "dc.type.version": "info:eu-repo/semantics/publishedVersion" , "dc.identifier.doi": "https://doi.org/10.1039/d4nr02287d" , "dc.identifier.idgrec": "039609" , "dc.contributor.funder": "Agencia Estatal de Investigación" , "dc.type.peerreviewed": "peer-reviewed" , "dc.relation.FundingProgramme": "Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020" , "dc.relation.FundingProgramme": "Plan Estatal de Investigación Científica y Técnica y de Innovación 2021-2023" , "dc.relation.ProjectAcronym": "DISEÑO Y SINTESIS DE FULLERENOS PARA LA CONSTRUCCION DE CELDAS SOLARES HIBRIDAS DE PEROVSKITA Y FULERENOS D ALTO RENDIMIENTO. UN ENFOQUE EXPERIMENTAL Y COMPUTACIONAL SINERGICO" , "dc.relation.ProjectAcronym": "DISEÑO COMPUTACIONAL DE COMPUESTOS ORGANICOS PICONJUGADOS PARA APLICACIONES FOTOVOLTAICAS Y OPTOELECTRONICAS" , "dc.identifier.eissn": "2040-3372" , "dc.identifier.PMID": "39450453" }