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Self-assembly of Complex Two-dimensional Shapes from Single-stranded DNA Tiles

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Published on: May 8, 2015

Sigma stellation: a design strategy for electron boxes.

Karl K Irikura¹

¹Computational Chemistry Group, National Institute of Standards and Technology, Gaithersburg, Maryland 20899-8380, USA. karl.irikura@nist.gov <karl.irikura@nist.gov>

The Journal of Physical Chemistry. A

|January 11, 2008

Summary

This summary is machine-generated.

Cage perfluorocarbons exhibit high electron affinities due to overlapping sigma* orbitals. This finding, supported by calculations, suggests potential applications for these unique fluorinated compounds.

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Area of Science:

Chemistry
Materials Science
Quantum Chemistry

Background:

Carbon-fluorine (C-F) bonds possess antibonding sigma* orbitals.
In specific cage structures, these sigma* orbitals can converge and overlap.
This overlap suggests a potential site for electron localization.

Purpose of the Study:

To investigate the electron affinity of perfluorinated cage compounds.
To explore the relationship between cage structure and electron affinity.
To predict the electronic properties of novel fluorinated molecules.

Main Methods:

Electronic structure calculations were performed.
Various perfluorinated cage and ring compounds were analyzed.
The overlap of sigma* orbitals was theoretically modeled.

Main Results:

Calculations support the hypothesis of large electron affinities in cage perfluorocarbons.
Perfluorododecahedrane (C20F20) shows a predicted electron affinity of 3.4 eV.
The electron affinity of C20F20 is comparable to that of a fluorine atom.

Conclusions:

Cage perfluorocarbons possess significant electron affinities.
The unique orbital arrangement in these cages facilitates electron attachment.
Potential applications in areas requiring high electron affinity materials are suggested.