Concepedia

Ring-annelated corannulenes as fullerene receptors. A DFT-D study

Daniela Josa, Lucas de Azevedo Santos, Iván González-Veloso, Jesús Rodríguez‐Otero, Enrique M. Cabaleiro‐Lago, Teodorico C. Ramalho

RSC Advances · 2014 · 33 citations · 36 references

DOI

Concepts

Abstract

Ring-annelated corannulenes behave as better C<sub>60</sub>/C<sub>70</sub> receptor than corannulene C<sub>20</sub>H<sub>10</sub>. The interaction is dominated by dispersion, with CH⋯π interactions playing a very important role.

References

36

A consistent and accurate<i>ab initio</i>parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

Stefan Grimme, Jens Antony, Stephan Ehrlich et al. · The Journal of Chemical Physics · 2010 · 56.9K citations

, , +14

Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction

Stefan Grimme · Journal of Computational Chemistry · 2006 · 30.8K citations

, , +17

Effect of the damping function in dispersion corrected density functional theory

Stefan Grimme, Stephan Ehrlich, Lars Goerigk · Journal of Computational Chemistry · 2011 · 27.1K citations

, , +10

The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors

Samuel Francis Boys, Fernando Bernardi · Molecular Physics · 1970 · 22K citations

, , +10

C60: Buckminsterfullerene

Harold W. Kroto, J. R. Heath, Sean C. O’Brien et al. · Nature · 1985 · 15.9K citations