Theoretical study of host-guest interaction and its manifestations in the properties of model endohedral fullerenes with small covalent molecules inside the C-n and CnHm cagesстатья
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Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
Аннотация:The results of ab initio quantum-chemical calculations of the structure, stability, and spectroscopic properties (normal frequencies, magnetic shielding constants, etc.) of the family of hypothetical (as yet unsynthesized) endohedral clusters listed in the title are surveyed. We consider the systems with (i) tetrahedral molecules and ions MX40,+/- and noble gas clusters Ng(4) inside the " tetragonal" cages C60H36 (T), C60H24 (T), and C-84 (T-d); (ii) linear triatomic MX2 and tetratomic C2H2 and BNH2 molecules inside the prolate ellipsoidal C-70 (D-5h) cage; and (iii) planar benzene and borazole molecules inside the oblate ellipsoidal C-84 (D-6h) cage.