Abstract
DFT calculations have been performed for all isomeric chlorofluoroethenes. The relative stabilities of different isomers have been calculated and compared with experimental enthalpies of formation. The DFT method, which uses the non-local density approximation (NLDA) and Becke-Lee-Yang-Parr functional, has been found to be a fairly reliable method for predicting relative thermodynamic stabilities.
| Original language | English |
|---|---|
| Pages (from-to) | 473-477 |
| Number of pages | 5 |
| Journal | Croatica Chemica Acta |
| Volume | 70 |
| Issue number | 2 |
| Publication status | Published - Jun 1997 |