2026-04-17T05:55:23Zhttps://recercat.cat/oai/requestoai:recercat.cat:10256/103582024-06-18T13:49:00Zcom_2072_452955com_2072_2054col_2072_453073
RECERCAT
author
Maroto, Enrique E.
author
Mateos, Jaime
author
Garcia Borràs, Marc
author
Osuna Oliveras, Sílvia
author
Filippone, Salvatore
author
Herranz, María Ángeles
author
Murata, Yasujiro
author
Solà i Puig, Miquel
author
Martín, Nazario
2024-06-18T13:49:00Z
2024-06-18T13:49:00Z
info:eu-repo/date/embargoEnd/2026-01-01info:eu-repo/date/embargoEnd/2026-01-012015
http://hdl.handle.net/10256/10358
The stereochemical outcome of cis-trans isomerization of optically pure [60], [70], and endohedral H2O@C60 fulleropyrrolidines reveals that the electronic nature of substituents, fullerene size, and surprisingly the incarcerated water molecule plays a crucial role in this rearrangement process. Theoretical DFT calculations are in very good agreement with the experimental fi ndings. On the basis of the experimental results and computational calculations, a plausible reaction mechanism involving the hydrogen-bonding assistance of the inner water molecule in the carbanion stabilization of endofullerene is proposedFinancial support by the European Research Council (ERC-320441-Chirallcarbon and FP7-PEOPLE-2013-CIG-630978 to S.O.), the Ministerio de Economia y Competitividad (MINECO) of Spain (projects CTQ2011-24652/BQU and CTQ2011-23156/BQU, JdlC contract to S.O, and AP2010-2517 to M.G.-B.), the CAM (PHOTOCARBON project S2013/MIT-2841), the Generalitat de Catalunya (project number 2014SGR931 and ICREA Academia 2009 to M.S.) is acknowledged. N.M. thanks to the Alexander von Humboldt Foundation
Tots els drets reservats info:eu-repo/semantics/embargoedAccess
Ful·lerens
Fullerenes
Isomerització
Isomerization
Enantiospecific cis-trans isomerization in chiral fulleropyrrolidines: Hydrogen-bonding assistance in the carbanion stabilization in H2O@C60
info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion