Ab Initio study of host-guest interaction in model endohedral fullerenes with noble gas clusters Ng(4) (Ng = He, Ne, Ar, Kr, Xe) inside the C60H36 and C-84 cagesстатья
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Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
Аннотация:The equilibrium geometrical parameters, dissociation energies, vibrational frequencies, and magnetic shielding constants of a series of model endohedral fullerenes with noble gas clusters Ng(4) (Ng = He, Ne, Ar, Kr, Xe) inside the C60H36 and C-84(T-d) cages were calculated at the DFT B3LYP/6-31G and B3LYP/6-31G* levels. The effect of the steric factor on the host-guest interaction and its manifestations in the properties of endofullerenes, which can easily be monitored by spectroscopic methods, were studied.