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Perfluoroadamantane and its negative ion.

Qian-shu Li¹, Xue-jun Feng, Yaoming Xie

¹The Institute for Chemical Physics, Beijing Institute of Technology, Beijing 100081, PR China.

The Journal of Physical Chemistry. A

|July 13, 2006

Summary

This summary is machine-generated.

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Perfluorinated molecules like perfluoroadamantane can bind electrons, unlike their hydrocarbon counterparts. Density functional theory calculations show perfluoroadamantane has a positive electron affinity, indicating its ability to accept an electron.

Area of Science:

Computational Chemistry
Quantum Chemistry
Molecular Modeling

Background:

Saturated hydrocarbons typically exhibit negative electron affinities.
Perfluorinated molecules, particularly those with complex structures, can possess significant electron affinities.

Purpose of the Study:

To investigate the electron affinities and molecular properties of adamantane and perfluoroadamantane.
To compare the electronic binding capabilities of a hydrocarbon versus its perfluorinated analog.

Main Methods:

Employed four distinct density functional theory (DFT) methods.
Utilized double-zeta plus polarization function augmented diffuse function (DZP++) basis sets.
Calculated equilibrium geometries, adiabatic electron affinities, vertical electron affinities, and vertical detachment energies.

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Main Results:

Adamantane (C10H16) showed a negative adiabatic electron affinity (-0.58 eV).
Perfluoroadamantane (C10F16) exhibited a positive adiabatic electron affinity of 1.06 eV (1.31 eV with zero-point vibrational energy correction).
DFT methods and DZP++ basis sets were effective in studying these properties.

Conclusions:

Perfluorination significantly enhances the electron-binding capacity of adamantane.
The study provides valuable insights into the electronic structure and properties of perfluorinated organic molecules.