(Invited) Computational Studies on Exohedral Metallofullerenes and Multiadduct C60 Systems

Tuesday, 30 May 2017: 09:00
Churchill A1 (Hilton New Orleans Riverside)
A. Rodriguez-Fortea, A. Moreno-Vicente (Universitat Rovira i Virgili), K. Azmani (University Rovira i Virgili), and J. M. Poblet (Universitat Rovira i Virgili)
Computational chemistry has helped so far not only to understand the regioselectivity of a wide variety of chemical functionalizations on C60 and endohedral metallofullerenes (EMFs), but also to disclose in many cases their reaction mechanisms. In this communication we will show the recent progress on our group related to different topics, as (1) the prediction of halogenation and hydrogenation of EMFs confirmed by experiments; and (2) the analysis of stereoselective reactions on C60 hexaadducts, as well as other related systems.