Prediction of Henry's law constants of triazine derived herbicides from quantum chemical continuum solvation models.
The Henry's law constants (H) for triazine derived herbicides are calculated using quantum chemical solvation models, SM2, SM3, PCM-DFT, and CPCM-DFT, and their performances are discussed. The results show considerable differences in performance among the different levels of theory. The values of H calculated by the semiempirical methods agree much better with the experimental values than those obtained at the DFT level. 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 herbicides whose values have not been reported earlier are predicted as well.
Delgado
Eduardo J
EJ
Theoretical and Computational Chemistry Group (QTC), Faculty of Chemical Sciences, Universidad de Concepción, Casilla 160-C, Concepción, Chile. edelgado@udec.cl
Alderete
Joel B
JB
D000704:Analysis of Variance; D055598:Chemical Phenomena; D002627:Chemistry, Physical; D005740:Gases; D006540:Herbicides / Q000737:chemistry*; D008956:Models, Chemical; D011312:Pressure; D011789:Quantum Theory; D012995:Solubility; D012997:Solvents; D055672:Static Electricity; D013816:Thermodynamics; D014227:Triazines; D014835:Volatilization
D005740:Gases; D006540:Herbicides; D012997:Solvents; D014227:Triazines