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Vibrational Structure of Endohedral Fullerene Sc 3 N@C 78 ( D 3 h ′ ): Evidence for a Strong Coupling between the Sc 3 N Cluster and C 78 Cage
Author(s) -
Krause Matthias,
Popov Alexey,
Dunsch Lothar
Publication year - 2006
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.200600139
Subject(s) - endohedral fullerene , fullerene , raman spectroscopy , chemistry , molecular vibration , cluster (spacecraft) , infrared spectroscopy , rotational–vibrational coupling , spectroscopy , crystallography , ionic bonding , molecular orbital , ion , coupled cluster , atomic orbital , computational chemistry , molecule , physics , organic chemistry , quantum mechanics , computer science , optics , programming language , electron
The vibrational structure of the endohedral cluster fullerene Sc 3 N@C 78 is studied by FTIR spectroscopy, Raman spectroscopy and DFT‐based quantum chemical calculations. Remarkably good agreement between experimental and calculated spectra is achieved and a full assignment of the Sc 3 N‐based vibrational modes is given. Significant differences in the vibrational structure of the endohedral cluster fullerene Sc 3 N@C 78 and the empty, charged C 78 6− : 5 ( D 3 h ′) are rationalized by the strong coupling between the Sc 3 N cluster and the fullerene cage. This coupling has its origin in a significant overlap of the Sc 3 N and C 78 molecular orbitals, and causes atomic‐charge and bond‐length redistributions compared to the neutral C 78 and the C 78 6− anion. An ionic model is not sufficient to describe the electronic, geometric and vibrational structure of the Sc 3 N@C 78 nitride cluster fullerene.
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