Journal
JOURNAL OF PHYSICAL CHEMISTRY B
Volume 108, Issue 1, Pages 369-375Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp035458c
Keywords
-
Categories
Ask authors/readers for more resources
The first step of formamide hydrolysis in aqueous solution has been studied coupling ab initio molecular dynamics to the multiple-steering molecular dynamics approach. We have investigated the reaction at both neutral (water addition) and alkaline (hydroxyl ion addition) pH. The activation barrier of the water-addition reaction (44 kcal mol(-1)) is much larger than that of the reaction catalyzed at alkaline pH (15 kcal mol(-1)). The solvation shell structure of the hydroxyl anion plays an important role in the dynamical and energetic properties. In particular, the free-energy profile for the hydroxyl ion addition is completely solvent induced, and its transition state properties can be essentially related to the dynamics of the hydration shell of the hydroxyl ion.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available