Journal
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Volume 130, Issue 46, Pages 15232-+Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ja8050525
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Funding
- National Science Foundation [CHE-0548209]
- DARPA [130235]
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Hydrolysis reactions of the basic units of biological polymers with water, or the reverse reaction, the formation of ester, amide, ketal, or phosphate bonds, occur with very high activation barriers in the gas phase but occur much more rapidly in pure water. Car-Parrinello molecular dynamics simulations reported here show that the rate of hydrolysis of methyl formate in pure water is consistent with mechanisms involving cooperative catalysis by autoionization-generated hydroxide and hydronium, a process known to have an activation free energy of 23.8 kcal/mol. In this mechanism, autoionization is followed by rapid simultaneous acid-base catalysis.
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