Ab initio study of the hydrolysis of carbonyl difluoride (CF2O): importance of an additional water molecule

摘要

Ab initio investigations on the gas-phase reaction pathways for the hydrolytic decomposition of CF2O molecule have indicated that the energy barriers for the reaction channels of CF2O with a single H2O molecule are significantly reduced when an additional H2O molecule is brought into the reaction system. The additional H2O molecule serves as a proton relay acting simultaneously as a proton donor and acceptor in the transition states. These findings may imply that reaction channels in which multiple, at least two, H2O molecules participate will be important for the homogeneous gas-phase hydrolysis of CF2O (C) Elsevier B.V. All rights reserved.