Do Carbon Nano‐onions Behave as Nanoscopic Faraday Cages? A Comparison of the Reactivity of C 60 , C 240 , C 60 @C 240 , Li + @C 60 , Li + @C 240 , and Li + @C 60 @C 240
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چکیده
منابع مشابه
Inclusion complexes of buckycatcher with C(60) and C(70).
The dispersion corrected B97-D functional studies find a previously overlooked conformer of the buckycatcher C(60)H(28) (2) exhibiting intramolecular pi-pi stacking of its corannulene pincers to represent a global potential energy minimum conformation. B97-D/TZVP calculated geometry of C(60)@2 supramolecular assembly is in excellent agreement with the X-ray structure, slightly better than the p...
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The character of the bond between encapsulated atoms and the enclosing C6o shell in M@C6o endohedral complexes is revisited using the density functional formalism. Mulliken population analysis indicates that this bond is strongly ionic in the case of K@C6o , predominantly covalent in the case of O@C60, and has a mixed ionic and covalent character for Li@C60. In all these cases, van der Waals fo...
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The models of endofullerenes C 60 and C 82 with silver atom or diatomic silver are calculated with ab initio SCF Hartree-Fock methods including the full geometry optimization. Ag@C 60 is a bound system with positive binding energy while Ag 2 @C 60 is not because strong geometrical strain. Silver atom is located at some distance from the cage center in the lower-energy model, and the structure r...
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The observed huge increase in the width of the (3C)NMR spectra of TDAE-C(0 )n the middle of the ferromagnetic phase at 10 K is due to a Jahn-Teller distortion of the C(60 )(-) which becomes visible in view of the resulting changes in the Fermi contact electron-(13)C NMR shifts. The shape of the (13)C spectra allows for a direct determination of the belt-like redistribution of the unpaired elect...
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Recently, it was shown that genuine Ng-Ng chemical bonds are present in the endohedral fullerenes Ng(2)@C(60) in the case of Ng=Xe, while it is more debatable whether a chemical bond exist for Ng=Ar and Kr. The lighter homologues with helium and neon are weakly bonded van der Waals complexes. The presence of a noble gas dimer inside the cage is expected to modify the exohedral reactivity of the...
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ژورنال
عنوان ژورنال: Chemistry – A European Journal
سال: 2019
ISSN: 0947-6539,1521-3765
DOI: 10.1002/chem.201904650