| Abstract
| - The Henry's law constants (H) for triazine derived herbicides are calculated using quantum chemical solvationmodels, SM2, SM3, PCM-DFT, and CPCM-DFT, and their performances are discussed. The results showconsiderable differences in performance among the different levels of theory. The values of H calculated bythe semiempirical methods agree much better with the experimental values than those obtained at the DFTlevel. The differences are discussed in terms of the different contributions, electrostatic and no-electrostatic,to Gibbs free energy of solvation. In addition, the Henry's law constants of some triazine derived herbicideswhose values have not been reported earlier are predicted as well.
|
