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In this paper, carried out were the investigations on the synthetic reactionmechanisms of 3,4-epoxybutyric acid (EBA) from 3-hydroxy-{\gamma}-butyrolactone(HBL) with two different activating agents, methanesulfonyl chloride (MC) oracetic acid (AA), respectively, and on the convertion of EBA to L-carnitine bydensity functional theory (DFT/B3LYP). The theoretical calculations showed thatthe two reaction mechanisms of EBA synthesis with MC or AA as an activatingagent were nearly the same. If activated HBL is hydrolysed, not only ringcleavage reaction, but also reverse reaction to HBL can take place. In the caseof AA as the activating agent, the activation energy ( energy barrier ) for EBAsynthesis is 1.8 times larger than that with MC. It means that the synthesis ofEBA with AA may make more by-products with less yield of EBA than that with MC,that can be one reason why AA gave the less yield than MC in EBA synthesis, asreported in the previous experimental study.

Reaction Mechanisms of Synthesis of 3,4-Epoxybutyric Acid from 3-Hydroxy-{\gamma}-Butyrolactone by Density Functional Theory