| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5395267 | Computational and Theoretical Chemistry | 2011 | 12 Pages |
Abstract
⺠We present DFT study on one-electron reduction of CF3X molecules in the gas-phase. ⺠CX dissociation energies, vibrational frequencies and other properties are obtained. ⺠Electron affinity values: 0.45 eV (CF3Cl), 0.89 eV (CF3Br) and 1.26 eV (CF3I). ⺠Potential energy profiles for molecules and anions are constructed. ⺠Reduction energy barriers are: 0.34 eV (CF3Cl), 0.23 eV (CF3Br) and 0.13 eV (CF3I).
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Anna Ignaczak, Bożena Åaszczych,