Acidity of the chlorinated phenols: DFT study and experiential affirmation

DFT study of the stabilization effect on anthocyanins via secondary interactions

“…The reactions in protons had to be fitted due to computational difficulty on the dissolution free energy of the proton. The fitting method ( Kheirjou, Imanzadeh, Rezaei, & Safari, 2019 ) was applied while six molecules with experimental pKa values were adapted from references ( Freitas et al, 2018 , Mazza and Brouillard, 1987 , Vidot et al, 2016 ) (see supplementary document: Table S-1, page S43). In Scheme 2 , the C3G degradation process appeared to be thermodynamically and kinetically favorable.…”