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Entrapped Bonded Hydrogen in a Fullerene: the Five‐Atom Cluster Sc 3 CH in C 80
Author(s) -
Krause Matthias,
Ziegs Frank,
Popov Alexey A.,
Dunsch Lothar
Publication year - 2007
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200600363
Subject(s) - fullerene , chemistry , cluster (spacecraft) , icosahedral symmetry , raman spectroscopy , endohedral fullerene , crystallography , hydrogen atom , mass spectrometry , x ray photoelectron spectroscopy , atom (system on chip) , analytical chemistry (journal) , organic chemistry , nuclear magnetic resonance , physics , alkyl , chromatography , computer science , optics , programming language , embedded system
The synthesis and characterisation of the new endohedral cluster fullerene Sc 3 CH@C 80 is reported. The encapsulation of the first hydrocarbon cluster inside a fullerene was achieved by the arc burning method in a reactive CH 4 atmosphere. The extensive characterisation by mass spectrometry (MS), high‐ pressure liquid chromatography (HPLC), 45 Sc NMR, electron spin resonance (ESR), UV/Vis‐NIR and Raman spectroscopy provided the experimental evidence for the caging of the five‐atom Sc 3 CH cluster inside the C 80 cage isomer with icosahedral symmetry. The proposed new structure was confirmed by DFT calculations, which gave a closed shell and large energy gap structure. Thus a pyramidal Sc 3 CH cluster and the I h ‐C 80 cage were shown to be the most stable configuration for Sc 3 CH@C 80 whereas alternative structures give a smaller bonding energy as well as a smaller energy gap.