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Toward a reversible isolation of a C20 fullerene inside a tetraureacalix[4]arene dimer. A theoretical study

Author(s): Grygoriy Dolgonos

The potential stabilization of normally unstable C20, the smallest fullerene, via its encapsulation inside a tetraureacalix[4]arene dimer has been analyzed using molecular mechanics calculations with different force fields, the self-consistent-charge densit...

Article GUID: 16869690
Title:Toward a reversible isolation of a C20 fullerene inside a tetraureacalix[4]arene dimer. A theoretical study
Authors:Grygoriy Dolgonos
Link:https://pubmed.ncbi.nlm.nih.gov/16869690/
DOI:10.1021/jp0574201
Category:
PMID:16869690
Dept Affiliation: CHEMBIOCHEM
1 Centre for Research in Molecular Modeling, Department of Chemistry and Biochemistry, Concordia University, Montréal, Québec, Canada, H3G 1M8.

Description:

The potential stabilization of normally unstable C20, the smallest fullerene, via its encapsulation inside a tetraureacalix[4]arene dimer has been analyzed using molecular mechanics calculations with different force fields, the self-consistent-charge density-functional tight-binding with dispersion correction (SCC-DFTB-D) model, and standard density-functional-theory (DFT) calculations. The interaction energies obtained for the C20 complex have been compared with analogous values calculated for...