Abstract
AbstractThe mechanisms of the gas phase elimination of N,N‐dimethylglycine, picolinic acid, and N‐phenylglycine and their ethyl esters have been examined at Möller–Plesset MP2/6‐31G (d, p) level of theory. The ethyl esters of these 2‐amino carboxylic acids produce the corresponding amino carboxylic acid and ethylene in a rate‐determining step. However, the unstable intermediate amino carboxylic acid rapidly decarboxylate to give the corresponding amino compound. These calculations imply a concerted, semi‐polar six‐membered cyclic transition state type of mechanism for the ethyl esters, and a non‐synchronous five‐membered cyclic transition state for the amino acids decarboxylation. The present results support previous mechanistic consideration of the elimination of the above‐mentioned compounds in the gas phase. Copyright © 2008 John Wiley & Sons, Ltd.
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