A comparative MP2 study between water- and acid-assisted proton transfer: allophanic acid as a case of study

Detailed kinetic model for hexyl sulfide pyrolysis and its desulfurization by supercritical water

“…H 2 O has been demonstrated through quantum chemical calculations to decrease the activation barrier of a variety of intramolecular hydrogen-transfer reactions by about half (Section S2, ESI †). 60,[62][63][64][65][66][67] These barrier decreases could increase their respective reaction rates by multiple orders of magnitude at supercritical conditions, significantly changing the final product distributions. Thus, a thorough study of other H 2 O-catalyzed reactions involving hexyl sulfide decomposition intermediates may substantially improve our understanding of this chemistry.…”