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- W2950523695 abstract "Base-catalyzed hydrolysis of formamide in the gas phase and in aqueous solution has been studied using a combination of quantum chemical and statistical mechanical methods. A three-step procedure has been applied which comprises the determination of a gas-phase reaction path by high-level ab initio calculations, the calibration of empirical solute−solvent potentials, and classical Monte Carlo simulations of the solute immersed in a bath of solvent molecules. These simulations yield the solvent effect as a potential of mean force along the predetermined reaction coordinate. Each of the three consecutive steps of base-catalyzed hydrolysis has been analyzed in detail: the formation of a tetrahedral intermediate, its conformational isomerization, and the subsequent breakdown to products. The reaction is very exothermic in the gas phase and involves only moderate barriers for the latter two steps. Aqueous solvent, however, induces a significant barrier toward formation of the intermediate. On the other hand, ..." @default.
- W2950523695 created "2019-06-27" @default.
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- W2950523695 date "2010-06-13" @default.
- W2950523695 modified "2023-09-26" @default.
- W2950523695 title "ChemInform Abstract: Theoretical Study of Base-Catalyzed Amide Hydrolysis: Gas- and Aqueous-Phase Hydrolysis of Formamide." @default.
- W2950523695 cites W2146553294 @default.
- W2950523695 doi "https://doi.org/10.1002/chin.199935037" @default.
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