Theoretical study of the mutarotation of erythrose and threose: acid catalysis.


The acid catalysis of the mutarotation mechanism in the two aldotetroses, d-erythrose and d-threose, has been studied at B3LYP/6-311++G(d,p) computational level in gas phase and in solution employing the PCM-water model. The open-chain, the furanose and the connecting TS structures have been characterized. To study the enhancing effect of acid groups on the… (More)
DOI: 10.1016/j.carres.2013.01.013

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