Journal
JOURNAL OF MOLECULAR MODELING
Volume 24, Issue 7, Pages -Publisher
SPRINGER
DOI: 10.1007/s00894-018-3719-3
Keywords
GIAO-DFT-NMR; C-60 fullerene; Cucurbit[9]uril; Host-guest complex
Categories
Funding
- FAPEG
- FAPESP
- CNPq
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Magnetic shielding constants for an isolated fullerene C-60, cucurbituril CB[9], and the host-guest complex C-60@CB[9] were calculated as a function of separation of the monomers. Our results in the gas phase and water indicate a significant variation of the magnetic properties for all atoms of the monomers in the complex and after liberation of fullerene C-60 from the interior of the CB[9] cavity. The interaction between the two monomers results in a charge transfer that collaborates with a redistribution of electron density to deshield the monomers.
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