2010/07/23 by E. F. Sheka, Sheka, E. F. · 2 citations
Chemistry · Materials Science · Physics and Astronomy · #Boron and Carbon Nanomaterials Research #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Fullerene Chemistry and Applications #Graphene research and applications #Mesoscale and Nanoscale Physics (cond-mat.mes-hall) #cond-mat.mes-hall #physics.chem-ph
paper · pdf · doi:10.48550/arxiv.1007.4089
12 pages, 10 figures, 2 tables
arxiv created 2010/07/23 · openalex publication_date 2010/07/23 · arxiv updated 2010/07/26 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
Cyanation C60 to C60(CN)18 and aziridination from C60 to C60(NH)9 have been studied by unrestricted broken spin symmetry Hartree-Fock approach implemented in semiempirical codes based on AM1 technique. The calculations were focused on successive addition of CN and NH moieties to the fullerene cage following the indication of the cage target atoms by the highest atomic chemical susceptibility calculated at each step. The obtained results are analyzed from the viewpoint of criteria on parallelism between these derivatives as well as C60 fluorides and hydrides. The difference of the first stage C60 chlorination from other sterically free processes is discussed.